3-[[(E)-3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]benzoic acid

C25H20N2O6 — CID 1352318

IUPAC3-[[(E)-3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]benzoic acid
SMILESCC(=O)Oc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C25H20N2O6/c1-16(28)33-21-12-10-17(11-13-21)14-22(27-23(29)18-6-3-2-4-7-18)24(30)26-20-9-5-8-19(15-20)25(31)32/h2-15H,1H3,(H,26,30)(H,27,29)(H,31,32)/b22-14+
InChIKeyJVFWQSLOLPMVLS-HYARGMPZSA-N
MW444.44 g/mol
LogP3.72
Rot. Bonds7

About 3-[[(E)-3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]benzoic acid

3-[[(E)-3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]benzoic acid (PubChem CID 1352318) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is 3-[[(E)-3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]benzoic acid
PubChem CID1352318
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Name3-[[(E)-3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]benzoic acid
SMILESCC(=O)Oc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C25H20N2O6/c1-16(28)33-21-12-10-17(11-13-21)14-22(27-23(29)18-6-3-2-4-7-18)24(30)26-20-9-5-8-19(15-20)25(31)32/h2-15H,1H3,(H,26,30)(H,27,29)(H,31,32)/b22-14+
InChIKeyJVFWQSLOLPMVLS-HYARGMPZSA-N
XLogP3.72
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 1367341
[4-[2-benzamido-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]phenyl] acetate
CID 2897403
[4-[2-benzamido-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] acetate
CID 2860798
3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2887876
N-[(E)-3-anilino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1083661
3-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 7376056
N-[3-(3-acetylanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1118396
[4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate
CID 5341103
N-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 99902539
[4-[2-benzamido-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 1380454
methyl 2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300494
3-[2-[3-[[(E)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19312564

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(E)-3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]benzoic acid (CID 1352318) is 3-[[(E)-3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(E)-3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(E)-3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]benzoic acid is CC(=O)Oc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[(E)-3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]benzoic acid?
The InChIKey is JVFWQSLOLPMVLS-HYARGMPZSA-N. The full InChI is InChI=1S/C25H20N2O6/c1-16(28)33-21-12-10-17(11-13-21)14-22(27-23(29)18-6-3-2-4-7-18)24(30)26-20-9-5-8-19(15-20)25(31)32/h2-15H,1H3,(H,26,30)(H,27,29)(H,31,32)/b22-14+.
What are the key properties of 3-[[(E)-3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]benzoic acid?
3-[[(E)-3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]benzoic acid has a molecular weight of 444.44 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 1352318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).