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

C24H18N2O4 — CID 2435484

IUPAC4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
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)/b20-14+
InChIKeyIRPWCHDYDCQWDB-XSFVSMFZSA-N
MW398.42 g/mol
LogP4.51
Rot. Bonds7

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

4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 2435484) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID2435484
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
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)/b20-14+
InChIKeyIRPWCHDYDCQWDB-XSFVSMFZSA-N
XLogP4.51
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]benzoate
CID 2435483
4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 2875657
(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-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285
4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 7970184
4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 126806158
4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912238
4-[[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912222
4-[[4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]methyl]benzoic acid
CID 126245006
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 98859448
4-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 126071456

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 2435484) is 4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid 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]benzoic acid?
The InChIKey is IRPWCHDYDCQWDB-XSFVSMFZSA-N. 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)/b20-14+.
What are the key properties of 4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid?
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 398.42 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 2435484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).