3-hydroxy-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 199176
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)OC)CCOC)O)C(=O)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: COCCN1C(=O)C(=C(C1c1ccc(cc1)OC)C(=O)c1ccc2c(c1)CC(O2)C)O
• InChI: InChI=1S/C24H25NO6/c1-14-12-17-13-16(6-9-19(17)31-14)22(26)20-21(15-4-7-18(30-3)8-5-15)25(10-11-29-2)24(28)23(20)27/h4-9,13-14,21,27H,10-12H2,1-3H3
• InChIKey: QCXYCSSZYNPRSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 3-hydroxy-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-5H-pyrrol-2-one

Database IDs

• PubChem SID: 164255086
• PubChem CID: 5854290

CALCULATED PROPERTIES

• Acid pKa: 6.800071
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3255887
• LogD (pH = 7.4): 1.6500616
• Log P: 2.3468187
• Molar Refractivity: 115.8587 cm^3
• Polarizability: 44.185307 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds