4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate

C24H17N2O4- — CID 2435483

IUPAC4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESN#C/C(=C\c1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C24H18N2O4/c25-15-20(23(27)26-21-10-8-19(9-11-21)24(28)29)14-17-6-12-22(13-7-17)30-16-18-4-2-1-3-5-18/h1-14H,16H2,(H,26,27)(H,28,29)/p-1/b20-14+
InChIKeyIRPWCHDYDCQWDB-XSFVSMFZSA-M
MW397.41 g/mol
LogP3.17
Rot. Bonds7

About 4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate

4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 2435483) has the molecular formula C24H17N2O4- and a molecular weight of 397.41 g/mol. Its IUPAC name is 4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID2435483
Molecular FormulaC24H17N2O4-
Molecular Weight397.41 g/mol
Exact Mass397.12
IUPAC Name4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESN#C/C(=C\c1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C24H18N2O4/c25-15-20(23(27)26-21-10-8-19(9-11-21)24(28)29)14-17-6-12-22(13-7-17)30-16-18-4-2-1-3-5-18/h1-14H,16H2,(H,26,27)(H,28,29)/p-1/b20-14+
InChIKeyIRPWCHDYDCQWDB-XSFVSMFZSA-M
XLogP3.17
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7476837
2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7028674
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-phenylmethoxyphenyl)prop-2-enamide
CID 6033826
butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 18558485
4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 2875657
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 98859448
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651936
methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate
CID 17268553
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 94851228
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 6026563

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of 4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate (CID 2435483) is 4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for 4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for 4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate is N#C/C(=C\c1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is IRPWCHDYDCQWDB-XSFVSMFZSA-M. The full InChI is InChI=1S/C24H18N2O4/c25-15-20(23(27)26-21-10-8-19(9-11-21)24(28)29)14-17-6-12-22(13-7-17)30-16-18-4-2-1-3-5-18/h1-14H,16H2,(H,26,27)(H,28,29)/p-1/b20-14+.
What are the key properties of 4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate?
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 397.41 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2435483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).