5-[[3-acetyl-4-(1-phenylethenylamino)phenyl]methyl]-2-(1-phenylethenylamino)benzoic acid

C32H28N2O3 — CID 142938275

IUPAC5-[[3-acetyl-4-(1-phenylethenylamino)phenyl]methyl]-2-(1-phenylethenylamino)benzoic acid
SMILESC=C(Nc1ccc(Cc2ccc(NC(=C)c3ccccc3)c(C(=O)O)c2)cc1C(C)=O)c1ccccc1
InChIInChI=1S/C32H28N2O3/c1-21(26-10-6-4-7-11-26)33-30-16-14-24(19-28(30)23(3)35)18-25-15-17-31(29(20-25)32(36)37)34-22(2)27-12-8-5-9-13-27/h4-17,19-20,33-34H,1-2,18H2,3H3,(H,36,37)
InChIKeyNVUVYZDPVXTIPF-UHFFFAOYSA-N
MW488.59 g/mol
LogP7.34
Rot. Bonds10

About 5-[[3-acetyl-4-(1-phenylethenylamino)phenyl]methyl]-2-(1-phenylethenylamino)benzoic acid

5-[[3-acetyl-4-(1-phenylethenylamino)phenyl]methyl]-2-(1-phenylethenylamino)benzoic acid (PubChem CID 142938275) has the molecular formula C32H28N2O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 5-[[3-acetyl-4-(1-phenylethenylamino)phenyl]methyl]-2-(1-phenylethenylamino)benzoic acid.

Molecular Properties

Compound Name5-[[3-acetyl-4-(1-phenylethenylamino)phenyl]methyl]-2-(1-phenylethenylamino)benzoic acid
PubChem CID142938275
Molecular FormulaC32H28N2O3
Molecular Weight488.59 g/mol
Exact Mass488.21
IUPAC Name5-[[3-acetyl-4-(1-phenylethenylamino)phenyl]methyl]-2-(1-phenylethenylamino)benzoic acid
SMILESC=C(Nc1ccc(Cc2ccc(NC(=C)c3ccccc3)c(C(=O)O)c2)cc1C(C)=O)c1ccccc1
InChIInChI=1S/C32H28N2O3/c1-21(26-10-6-4-7-11-26)33-30-16-14-24(19-28(30)23(3)35)18-25-15-17-31(29(20-25)32(36)37)34-22(2)27-12-8-5-9-13-27/h4-17,19-20,33-34H,1-2,18H2,3H3,(H,36,37)
InChIKeyNVUVYZDPVXTIPF-UHFFFAOYSA-N
XLogP7.34
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid
CID 2261273
5-[[3-carboxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]-2-(2-methylprop-2-enoylamino)benzoic acid
CID 4689214
5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid
CID 131976762
5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid
CID 3118187
5-[[3-carboxy-4-[(3,4-dimethylbenzoyl)amino]phenyl]methyl]-2-[(3,4-dimethylbenzoyl)amino]benzoic acid
CID 59271152
5-[[3-carboxy-4-[(2-ethoxybenzoyl)amino]phenyl]methyl]-2-[(2-ethoxybenzoyl)amino]benzoic acid
CID 17296846
5-[[3-formyl-4-[(2-phenoxyacetyl)amino]phenyl]methyl]-2-[(2-phenoxyacetyl)amino]benzoic acid
CID 89242167
5-[[3-formyl-4-[(4-nitrobenzoyl)amino]phenyl]methyl]-2-[(4-nitrobenzoyl)amino]benzoic acid
CID 89242162
1-(2,4-dibenzylphenyl)ethanone
CID 70182248
zinc bis(4-benzyl-2-carboxyphenolate)
CID 70522720
2-acetamido-5-phenylbenzoic acid
CID 70700127
1-(5-benzyl-2-methoxyphenyl)ethanone
CID 10681517

Frequently Asked Questions

What is the IUPAC name of 5-[[3-acetyl-4-(1-phenylethenylamino)phenyl]methyl]-2-(1-phenylethenylamino)benzoic acid?
The IUPAC name of 5-[[3-acetyl-4-(1-phenylethenylamino)phenyl]methyl]-2-(1-phenylethenylamino)benzoic acid (CID 142938275) is 5-[[3-acetyl-4-(1-phenylethenylamino)phenyl]methyl]-2-(1-phenylethenylamino)benzoic acid.
What is the SMILES notation for 5-[[3-acetyl-4-(1-phenylethenylamino)phenyl]methyl]-2-(1-phenylethenylamino)benzoic acid?
The canonical SMILES for 5-[[3-acetyl-4-(1-phenylethenylamino)phenyl]methyl]-2-(1-phenylethenylamino)benzoic acid is C=C(Nc1ccc(Cc2ccc(NC(=C)c3ccccc3)c(C(=O)O)c2)cc1C(C)=O)c1ccccc1.
What is the InChIKey of 5-[[3-acetyl-4-(1-phenylethenylamino)phenyl]methyl]-2-(1-phenylethenylamino)benzoic acid?
The InChIKey is NVUVYZDPVXTIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O3/c1-21(26-10-6-4-7-11-26)33-30-16-14-24(19-28(30)23(3)35)18-25-15-17-31(29(20-25)32(36)37)34-22(2)27-12-8-5-9-13-27/h4-17,19-20,33-34H,1-2,18H2,3H3,(H,36,37).
What are the key properties of 5-[[3-acetyl-4-(1-phenylethenylamino)phenyl]methyl]-2-(1-phenylethenylamino)benzoic acid?
5-[[3-acetyl-4-(1-phenylethenylamino)phenyl]methyl]-2-(1-phenylethenylamino)benzoic acid has a molecular weight of 488.59 g/mol, XLogP of 7.34, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-acetyl-4-(1-phenylethenylamino)phenyl]methyl]-2-(1-phenylethenylamino)benzoic acid is sourced from PubChem (CID 142938275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).