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

• ChemBase ID: 191825
• Molecular Formular: C25H30N2O6
• Molecular Mass: 454.5155
• Monoisotopic Mass: 454.21038669
• SMILES: C1(=C(C(=O)N(C1c1c(c(OC)ccc1)OC)CCN(C)C)O)C(=O)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1c(OC)cccc1C1N(CCN(C)C)C(=O)C(=C1C(=O)c1ccc(c(c1)C)OC)O
• InChI: InChI=1S/C25H30N2O6/c1-15-14-16(10-11-18(15)31-4)22(28)20-21(17-8-7-9-19(32-5)24(17)33-6)27(13-12-26(2)3)25(30)23(20)29/h7-11,14,21,29H,12-13H2,1-6H3
• InChIKey: GKJCEWCYEBJFKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247735
• PubChem CID: 5734306

CALCULATED PROPERTIES

• Acid pKa: 6.806467
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.05815219
• LogD (pH = 7.4): 1.1477395
• Log P: 1.1088921
• Molar Refractivity: 126.6103 cm^3
• Polarizability: 48.261967 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