EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID40868661

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID40868661


InChI Key	PIPJHDJQUXGVNR-UHFFFAOYSA-N
Smiles	CCOC1=CC=CC=C1NC(=O)C(=O)NC1=CC=C(CCCCCCCCCC(C)C)C=C1
InChI	InChI=1S/C28H40N2O3/c1-4-33-26-17-13-12-16-25(26)30-28(32)27(31)29-24-20-18-23(19-21-24)15-11-9-7-5-6-8-10-14-22(2)3/h12-13,16-22H,4-11,14-15H2,1-3H3,(H,29,31)(H,30,32)

InChI Key

PIPJHDJQUXGVNR-UHFFFAOYSA-N

Smiles

CCOC1=CC=CC=C1NC(=O)C(=O)NC1=CC=C(CCCCCCCCCC(C)C)C=C1

InChI

InChI=1S/C28H40N2O3/c1-4-33-26-17-13-12-16-25(26)30-28(32)27(31)29-24-20-18-23(19-21-24)15-11-9-7-5-6-8-10-14-22(2)3/h12-13,16-22H,4-11,14-15H2,1-3H3,(H,29,31)(H,30,32)

Property Name	Value
Molecular Formula	C28H40N2O3
Molecular Weight	452.3
AlogP	7.63
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	70.92
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C28H40N2O3

Molecular Weight

452.3

AlogP

7.63

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

70.92

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	82493-14-9
NORMAN SUSDAT
PubChem	22319935

Resources

Reference

CAS NUMBER

82493-14-9

NORMAN SUSDAT

PubChem

22319935

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

N-(2-ETHOXYPHENYL)-N'-(4-ALKYLPHENYL)OXAMIDE (C=12)

Structure

Physicochemical Descriptors

Cross References