(E)-2-AMINO-8-(4-HYDROXY-3-METHOXYBENZYLIDENE)-4-(4-HYDROXY-3-METHOXYPHENYL)-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBONITRILES

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key JATJEKVFECUQNF-MHWRWJLKSA-N
Smiles COc1cc(\C=C\2/CCCC3=C2OC(=C(C#N)C3c4ccc(O)c(OC)c4)N)ccc1O
InChI
InChI=1S/C25H24N2O5/c1-30-21-11-14(6-8-19(21)28)10-16-4-3-5-17-23(18(13-26)25(27)32-24(16)17)15-7-9-20(29)22(12-15)31-2/h6-12,23,28-29H,3-5,27H2,1-2H3/b16-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H24N2O5
Molecular Weight 432.47
AlogP 3.96
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 117.96
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2281877
PubChem 76327104
CONTENTS