5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 191720
• Molecular Formular: C25H30N2O6
• Molecular Mass: 454.5155
• Monoisotopic Mass: 454.21038669
• SMILES: C1(=C(C(=O)N(C1c1c(ccc(c1)OC)OC)CCN(C)C)O)C(=O)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C1N(CCN(C)C)C(=O)C(=C1C(=O)c1ccc(c(c1)C)OC)O)OC
• InChI: InChI=1S/C25H30N2O6/c1-15-13-16(7-9-19(15)32-5)23(28)21-22(18-14-17(31-4)8-10-20(18)33-6)27(12-11-26(2)3)25(30)24(21)29/h7-10,13-14,22,29H,11-12H2,1-6H3
• InChIKey: NOJCZTMPMFSGDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 5-(2,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-5H-pyrrol-2-one

Database IDs

• PubChem SID: 164247630
• PubChem CID: 5768325

CALCULATED PROPERTIES

• Acid pKa: 6.79667
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.057839174
• LogD (pH = 7.4): 1.1393436
• Log P: 1.1026329
• Molar Refractivity: 126.6103 cm^3
• Polarizability: 48.259552 Å^3
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds