5-[(E)-2-[4-[N-acetyl-4-[(4-carboxybenzoyl)-methylamino]anilino]phenyl]ethenyl]-2-[(2-methylpropan-2-yl)oxy]benzoic acid

C36H34N2O7 — CID 70119682

IUPAC5-[(E)-2-[4-[N-acetyl-4-[(4-carboxybenzoyl)-methylamino]anilino]phenyl]ethenyl]-2-[(2-methylpropan-2-yl)oxy]benzoic acid
SMILESCC(=O)N(c1ccc(/C=C/c2ccc(OC(C)(C)C)c(C(=O)O)c2)cc1)c1ccc(N(C)C(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C36H34N2O7/c1-23(39)38(30-19-17-28(18-20-30)37(5)33(40)26-11-13-27(14-12-26)34(41)42)29-15-8-24(9-16-29)6-7-25-10-21-32(45-36(2,3)4)31(22-25)35(43)44/h6-22H,1-5H3,(H,41,42)(H,43,44)/b7-6+
InChIKeyUYAJNPRAKLYPNY-VOTSOKGWSA-N
MW606.68 g/mol
LogP7.39
Rot. Bonds9

About 5-[(E)-2-[4-[N-acetyl-4-[(4-carboxybenzoyl)-methylamino]anilino]phenyl]ethenyl]-2-[(2-methylpropan-2-yl)oxy]benzoic acid

5-[(E)-2-[4-[N-acetyl-4-[(4-carboxybenzoyl)-methylamino]anilino]phenyl]ethenyl]-2-[(2-methylpropan-2-yl)oxy]benzoic acid (PubChem CID 70119682) has the molecular formula C36H34N2O7 and a molecular weight of 606.68 g/mol. Its IUPAC name is 5-[(E)-2-[4-[N-acetyl-4-[(4-carboxybenzoyl)-methylamino]anilino]phenyl]ethenyl]-2-[(2-methylpropan-2-yl)oxy]benzoic acid.

Molecular Properties

Compound Name5-[(E)-2-[4-[N-acetyl-4-[(4-carboxybenzoyl)-methylamino]anilino]phenyl]ethenyl]-2-[(2-methylpropan-2-yl)oxy]benzoic acid
PubChem CID70119682
Molecular FormulaC36H34N2O7
Molecular Weight606.68 g/mol
Exact Mass606.24
IUPAC Name5-[(E)-2-[4-[N-acetyl-4-[(4-carboxybenzoyl)-methylamino]anilino]phenyl]ethenyl]-2-[(2-methylpropan-2-yl)oxy]benzoic acid
SMILESCC(=O)N(c1ccc(/C=C/c2ccc(OC(C)(C)C)c(C(=O)O)c2)cc1)c1ccc(N(C)C(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C36H34N2O7/c1-23(39)38(30-19-17-28(18-20-30)37(5)33(40)26-11-13-27(14-12-26)34(41)42)29-15-8-24(9-16-29)6-7-25-10-21-32(45-36(2,3)4)31(22-25)35(43)44/h6-22H,1-5H3,(H,41,42)(H,43,44)/b7-6+
InChIKeyUYAJNPRAKLYPNY-VOTSOKGWSA-N
XLogP7.39
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[N-acetyl-4-(N-acetyl-4-carboxyanilino)anilino]-5-[(E)-2-phenylethenyl]benzoic acid
CID 18405731
2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]amino]-5-(2-phenylethenyl)benzoic acid
CID 70119233
N-methyl-4-[(E)-2-[4-[methyl(phenyl)carbamoyl]phenyl]ethenyl]-N-phenylbenzamide
CID 134109031
2-[[4-(N-acetyl-4-carboxyanilino)benzoyl]-[2-(4-carboxyphenyl)acetyl]amino]-5-[2-(4-methoxyphenyl)ethenyl]benzoic acid
CID 70119701
2-[[4-[(4-carboxybenzoyl)-methylamino]benzoyl]amino]-5-[(E)-2-(2-fluorophenyl)ethenyl]benzoic acid
CID 10119584
4-(N-acetylanilino)benzoic acid
CID 138332806
5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hydroxybenzoic acid
CID 59595410
4-[(4-chloro-3-methylbenzoyl)-methylamino]benzoic acid
CID 104698206
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
methyl 2-[[4-[(4-methoxycarbonylbenzoyl)-methylamino]benzoyl]amino]-5-[(E)-2-(4-methoxyphenyl)ethenyl]benzoate
CID 10281682
4-[(4-ethylphenyl)-methylcarbamoyl]benzoic acid
CID 62004416
4-[methyl(naphthalene-2-carbonyl)amino]benzoic acid
CID 44726898

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-[N-acetyl-4-[(4-carboxybenzoyl)-methylamino]anilino]phenyl]ethenyl]-2-[(2-methylpropan-2-yl)oxy]benzoic acid?
The IUPAC name of 5-[(E)-2-[4-[N-acetyl-4-[(4-carboxybenzoyl)-methylamino]anilino]phenyl]ethenyl]-2-[(2-methylpropan-2-yl)oxy]benzoic acid (CID 70119682) is 5-[(E)-2-[4-[N-acetyl-4-[(4-carboxybenzoyl)-methylamino]anilino]phenyl]ethenyl]-2-[(2-methylpropan-2-yl)oxy]benzoic acid.
What is the SMILES notation for 5-[(E)-2-[4-[N-acetyl-4-[(4-carboxybenzoyl)-methylamino]anilino]phenyl]ethenyl]-2-[(2-methylpropan-2-yl)oxy]benzoic acid?
The canonical SMILES for 5-[(E)-2-[4-[N-acetyl-4-[(4-carboxybenzoyl)-methylamino]anilino]phenyl]ethenyl]-2-[(2-methylpropan-2-yl)oxy]benzoic acid is CC(=O)N(c1ccc(/C=C/c2ccc(OC(C)(C)C)c(C(=O)O)c2)cc1)c1ccc(N(C)C(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 5-[(E)-2-[4-[N-acetyl-4-[(4-carboxybenzoyl)-methylamino]anilino]phenyl]ethenyl]-2-[(2-methylpropan-2-yl)oxy]benzoic acid?
The InChIKey is UYAJNPRAKLYPNY-VOTSOKGWSA-N. The full InChI is InChI=1S/C36H34N2O7/c1-23(39)38(30-19-17-28(18-20-30)37(5)33(40)26-11-13-27(14-12-26)34(41)42)29-15-8-24(9-16-29)6-7-25-10-21-32(45-36(2,3)4)31(22-25)35(43)44/h6-22H,1-5H3,(H,41,42)(H,43,44)/b7-6+.
What are the key properties of 5-[(E)-2-[4-[N-acetyl-4-[(4-carboxybenzoyl)-methylamino]anilino]phenyl]ethenyl]-2-[(2-methylpropan-2-yl)oxy]benzoic acid?
5-[(E)-2-[4-[N-acetyl-4-[(4-carboxybenzoyl)-methylamino]anilino]phenyl]ethenyl]-2-[(2-methylpropan-2-yl)oxy]benzoic acid has a molecular weight of 606.68 g/mol, XLogP of 7.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-[N-acetyl-4-[(4-carboxybenzoyl)-methylamino]anilino]phenyl]ethenyl]-2-[(2-methylpropan-2-yl)oxy]benzoic acid is sourced from PubChem (CID 70119682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).