EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	ZMIFHAGGIBCROR-UHFFFAOYSA-N
Smiles	C=CCCCCCCCCCOC(=O)C(C#N)=C(c1ccccc1)c1ccccc1
InChI	InChI=1S/C27H31NO2/c1-2-3-4-5-6-7-8-9-16-21-30-27(29)25(22-28)26(23-17-12-10-13-18-23)24-19-14-11-15-20-24/h2,10-15,17-20H,1,3-9,16,21H2

InChI Key

ZMIFHAGGIBCROR-UHFFFAOYSA-N

Smiles

C=CCCCCCCCCCOC(=O)C(C#N)=C(c1ccccc1)c1ccccc1

InChI

InChI=1S/C27H31NO2/c1-2-3-4-5-6-7-8-9-16-21-30-27(29)25(22-28)26(23-17-12-10-13-18-23)24-19-14-11-15-20-24/h2,10-15,17-20H,1,3-9,16,21H2

Property Name	Value
Molecular Formula	C27H31N1O2
Molecular Weight	401.24
AlogP	6.86
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	13.0
Polar Surface Area	50.09
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C27H31N1O2

Molecular Weight

401.24

AlogP

6.86

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

13.0

Polar Surface Area

50.09

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	947701-81-7
NORMAN SUSDAT
PubChem	57614757
ChemSpider	29303900.0

Resources

Reference

CAS NUMBER

947701-81-7

NORMAN SUSDAT

PubChem

57614757

ChemSpider

29303900.0


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

10-UNDECENYL 2-CYANO-3,3-DIPHENYLPROPENOATE

Structure

Physicochemical Descriptors

Cross References