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

C24H18N2O4 — CID 7912238

IUPAC4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1ccccc1OCc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H18N2O4/c25-15-20(23(27)26-21-12-10-18(11-13-21)24(28)29)14-19-8-4-5-9-22(19)30-16-17-6-2-1-3-7-17/h1-14H,16H2,(H,26,27)(H,28,29)/b20-14+
InChIKeyFBSVZFSTZSRCDW-XSFVSMFZSA-N
MW398.42 g/mol
LogP4.51
Rot. Bonds7

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

4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 7912238) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID7912238
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1ccccc1OCc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H18N2O4/c25-15-20(23(27)26-21-12-10-18(11-13-21)24(28)29)14-19-8-4-5-9-22(19)30-16-17-6-2-1-3-7-17/h1-14H,16H2,(H,26,27)(H,28,29)/b20-14+
InChIKeyFBSVZFSTZSRCDW-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-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 4004936
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
2-cyano-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-N-phenylprop-2-enamide
CID 3278161
2-cyano-3-(2-phenylmethoxyphenyl)-N-pyridin-2-ylprop-2-enamide
CID 4878324
2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2-phenylmethoxyphenyl)prop-2-enamide
CID 4662351
(E)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 6114679
(E)-2-cyano-3-(2-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2714174
4-[[2-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193319
4-[[4-chloro-2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 6250982
3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2372207
propyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19206665
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2435483

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 7912238) is 4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid is N#C/C(=C\c1ccccc1OCc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is FBSVZFSTZSRCDW-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H18N2O4/c25-15-20(23(27)26-21-12-10-18(11-13-21)24(28)29)14-19-8-4-5-9-22(19)30-16-17-6-2-1-3-7-17/h1-14H,16H2,(H,26,27)(H,28,29)/b20-14+.
What are the key properties of 4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid?
4-[[(E)-2-cyano-3-(2-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-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 7912238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).