4-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]benzonitrile

C17H14N2O — CID 71626902

IUPAC4-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]benzonitrile
SMILESCOc1ccc(/C=C/C=N/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H14N2O/c1-20-17-10-6-14(7-11-17)3-2-12-19-16-8-4-15(13-18)5-9-16/h2-12H,1H3/b3-2+,19-12+
InChIKeyFQBBEHQGKKLEMR-JJVAODBKSA-N
MW262.31 g/mol
LogP3.98
Rot. Bonds4

About 4-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]benzonitrile

4-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]benzonitrile (PubChem CID 71626902) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]benzonitrile.

Molecular Properties

Compound Name4-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]benzonitrile
PubChem CID71626902
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name4-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]benzonitrile
SMILESCOc1ccc(/C=C/C=N/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H14N2O/c1-20-17-10-6-14(7-11-17)3-2-12-19-16-8-4-15(13-18)5-9-16/h2-12H,1H3/b3-2+,19-12+
InChIKeyFQBBEHQGKKLEMR-JJVAODBKSA-N
XLogP3.98
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-(4-methoxyphenyl)iminoprop-1-enyl]-N,N-dimethylaniline
CID 102311282
4-[(E)-2-[3,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 10895981
4-methoxy(13C)benzonitrile
CID 175991125
4-(3-aminoprop-2-enylideneamino)benzonitrile
CID 163755854
(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 4117354
4-[(3,5-dimethoxyphenyl)iminomethyl]benzonitrile
CID 86728880
[(E)-[(E)-3-(4-cyanophenyl)prop-2-enylidene]amino] acetate
CID 118511496
(E)-N-tert-butyl-3-(4-methoxyphenyl)prop-2-en-1-imine
CID 14494147
4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]benzonitrile
CID 1040051
4-[(E)-2-[4-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 139175976
N-(4-cyanophenyl)-1-(4-methoxyphenyl)methanimine oxide
CID 139057561
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]benzonitrile?
The IUPAC name of 4-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]benzonitrile (CID 71626902) is 4-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]benzonitrile.
What is the SMILES notation for 4-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]benzonitrile?
The canonical SMILES for 4-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]benzonitrile is COc1ccc(/C=C/C=N/c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]benzonitrile?
The InChIKey is FQBBEHQGKKLEMR-JJVAODBKSA-N. The full InChI is InChI=1S/C17H14N2O/c1-20-17-10-6-14(7-11-17)3-2-12-19-16-8-4-15(13-18)5-9-16/h2-12H,1H3/b3-2+,19-12+.
What are the key properties of 4-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]benzonitrile?
4-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]benzonitrile has a molecular weight of 262.31 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]benzonitrile is sourced from PubChem (CID 71626902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).