5-(2,5-dimethoxyphenyl)-3-hydroxy-4-(4-methoxy-3-methylbenzoyl)-1-(2-methoxyethyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 191740
• Molecular Formular: C24H27NO7
• Molecular Mass: 441.47368
• Monoisotopic Mass: 441.17875221
• SMILES: C1(=C(C(=O)N(C1c1c(ccc(c1)OC)OC)CCOC)O)C(=O)c1cc(c(cc1)OC)C
• Canonical SMILES: COCCN1C(=O)C(=C(C1c1cc(OC)ccc1OC)C(=O)c1ccc(c(c1)C)OC)O
• InChI: InChI=1S/C24H27NO7/c1-14-12-15(6-8-18(14)31-4)22(26)20-21(25(10-11-29-2)24(28)23(20)27)17-13-16(30-3)7-9-19(17)32-5/h6-9,12-13,21,27H,10-11H2,1-5H3
• InChIKey: UYXSUIOSHKWABR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247650
• PubChem CID: 5768302

CALCULATED PROPERTIES

• Acid pKa: 6.7419825
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.22192
• LogD (pH = 7.4): 1.5023891
• Log P: 2.2461052
• Molar Refractivity: 119.6347 cm^3
• Polarizability: 45.60788 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds