3-hydroxy-5-(4-methoxyphenyl)-1-(3-methylphenyl)-4-[(2E)-3-phenylprop-2-enoyl]-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 209261
• Molecular Formular: C27H23NO4
• Molecular Mass: 425.47582
• Monoisotopic Mass: 425.16270822
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)OC)c1cc(ccc1)C)O)C(=O)/C=C/c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1N(c2cccc(c2)C)C(=O)C(=C1C(=O)/C=C/c1ccccc1)O
• InChI: InChI=1S/C27H23NO4/c1-18-7-6-10-21(17-18)28-25(20-12-14-22(32-2)15-13-20)24(26(30)27(28)31)23(29)16-11-19-8-4-3-5-9-19/h3-17,25,30H,1-2H3/b16-11+
• InChIKey: IPUYFPMFIOIFJD-LFIBNONCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-(4-methoxyphenyl)-1-(3-methylphenyl)-4-[(2E)-3-phenylprop-2-enoyl]-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 3-hydroxy-5-(4-methoxyphenyl)-1-(3-methylphenyl)-4-[(2E)-3-phenylprop-2-enoyl]-5H-pyrrol-2-one

Database IDs

• PubChem SID: 164265171
• PubChem CID: 6216716

CALCULATED PROPERTIES

• Acid pKa: 4.676805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.318057
• LogD (pH = 7.4): 2.5402145
• Log P: 5.2012
• Molar Refractivity: 125.5926 cm^3
• Polarizability: 47.439777 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds