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

• ChemBase ID: 192499
• Molecular Formular: C23H25NO7
• Molecular Mass: 427.4471
• Monoisotopic Mass: 427.16310215
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)OC)OC)CCOC)O)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COCCN1C(c2ccc(c(c2)OC)OC)C(=C(C1=O)O)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C23H25NO7/c1-28-12-11-24-20(15-7-10-17(30-3)18(13-15)31-4)19(22(26)23(24)27)21(25)14-5-8-16(29-2)9-6-14/h5-10,13,20,26H,11-12H2,1-4H3
• InChIKey: FHWAVXZREVXMDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248409
• PubChem CID: 5767975

CALCULATED PROPERTIES

• Acid pKa: 6.694288
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7057767
• LogD (pH = 7.4): 0.94955623
• Log P: 1.7326838
• Molar Refractivity: 114.5935 cm^3
• Polarizability: 43.84934 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