3-{3-hydroxy-2-oxo-4-[(2E)-3-phenylprop-2-enoyl]-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid

• ChemBase ID: 190003
• Molecular Formular: C29H25NO5
• Molecular Mass: 467.5125
• Monoisotopic Mass: 467.17327291
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)C(C)C)c1cc(C(=O)O)ccc1)O)C(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(C1=C(O)C(=O)N(C1c1ccc(cc1)C(C)C)c1cccc(c1)C(=O)O)/C=C/c1ccccc1
• InChI: InChI=1S/C29H25NO5/c1-18(2)20-12-14-21(15-13-20)26-25(24(31)16-11-19-7-4-3-5-8-19)27(32)28(33)30(26)23-10-6-9-22(17-23)29(34)35/h3-18,26,32H,1-2H3,(H,34,35)/b16-11+
• InChIKey: ZLZXDIHMUKLPJG-LFIBNONCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-hydroxy-2-oxo-4-[(2E)-3-phenylprop-2-enoyl]-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid
• IUPAC Traditional name: 3-[3-hydroxy-5-(4-isopropylphenyl)-2-oxo-4-[(2E)-3-phenylprop-2-enoyl]-5H-pyrrol-1-yl]benzoic acid

Database IDs

• PubChem SID: 164245913
• PubChem CID: 6143710

CALCULATED PROPERTIES

• Acid pKa: 3.8235502
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3092735
• LogD (pH = 7.4): -0.0644251
• Log P: 5.748042
• Molar Refractivity: 135.5352 cm^3
• Polarizability: 50.919754 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds