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

C24H20N2O5 — CID 1367341

IUPAC3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C24H20N2O5/c1-31-20-12-10-16(11-13-20)14-21(26-22(27)17-6-3-2-4-7-17)23(28)25-19-9-5-8-18(15-19)24(29)30/h2-15H,1H3,(H,25,28)(H,26,27)(H,29,30)/b21-14-
InChIKeyQSTJCOHCTZOTJG-STZFKDTASA-N
MW416.43 g/mol
LogP3.80
Rot. Bonds7

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

3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 1367341) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is 3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID1367341
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C24H20N2O5/c1-31-20-12-10-16(11-13-20)14-21(26-22(27)17-6-3-2-4-7-17)23(28)25-19-9-5-8-18(15-19)24(29)30/h2-15H,1H3,(H,25,28)(H,26,27)(H,29,30)/b21-14-
InChIKeyQSTJCOHCTZOTJG-STZFKDTASA-N
XLogP3.80
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.80
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
3-[[(E)-3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]benzoic acid
CID 1352318
3-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 7376056
N-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 99902539
N-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 3797920
N-[1-(4-hydroxyphenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 3972655
methyl 2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300494
N-[(E)-3-[3-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19300493
3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2887876
methyl 3-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2270579
methyl 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1367571
N-[3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 4300653

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 1367341) is 3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is QSTJCOHCTZOTJG-STZFKDTASA-N. The full InChI is InChI=1S/C24H20N2O5/c1-31-20-12-10-16(11-13-20)14-21(26-22(27)17-6-3-2-4-7-17)23(28)25-19-9-5-8-18(15-19)24(29)30/h2-15H,1H3,(H,25,28)(H,26,27)(H,29,30)/b21-14-.
What are the key properties of 3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 416.43 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 1367341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).