4-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]benzoic acid

C25H22N2O5 — CID 24762063

IUPAC4-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]benzoic acid
SMILESCOc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H22N2O5/c1-16-3-7-18(8-4-16)23(28)27-22(15-17-5-13-21(32-2)14-6-17)24(29)26-20-11-9-19(10-12-20)25(30)31/h3-15H,1-2H3,(H,26,29)(H,27,28)(H,30,31)/b22-15-
InChIKeyOKRZUYMOXMGIKI-JCMHNJIXSA-N
MW430.46 g/mol
LogP4.11
Rot. Bonds7

About 4-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]benzoic acid

4-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]benzoic acid (PubChem CID 24762063) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 4-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]benzoic acid
PubChem CID24762063
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name4-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]benzoic acid
SMILESCOc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H22N2O5/c1-16-3-7-18(8-4-16)23(28)27-22(15-17-5-13-21(32-2)14-6-17)24(29)26-20-11-9-19(10-12-20)25(30)31/h3-15H,1-2H3,(H,26,29)(H,27,28)(H,30,31)/b22-15-
InChIKeyOKRZUYMOXMGIKI-JCMHNJIXSA-N
XLogP4.11
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-anilino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1083661
4-methyl-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6060583
N-[1-(4-hydroxyphenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 3972655
[4-[2-benzamido-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] acetate
CID 2860798
3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 1367341
N-[(Z)-3-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190016
ethyl 4-[[(E)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 5430854
N-[3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 4300653
N-[1-(4-bromophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 5078924
(2R)-2-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 92650753
N-[(Z)-1-(4-methoxyphenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787368
N-[(E)-3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 6385443

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]benzoic acid (CID 24762063) is 4-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]benzoic acid is COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]benzoic acid?
The InChIKey is OKRZUYMOXMGIKI-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-16-3-7-18(8-4-16)23(28)27-22(15-17-5-13-21(32-2)14-6-17)24(29)26-20-11-9-19(10-12-20)25(30)31/h3-15H,1-2H3,(H,26,29)(H,27,28)(H,30,31)/b22-15-.
What are the key properties of 4-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]benzoic acid?
4-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]benzoic acid has a molecular weight of 430.46 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 24762063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).