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

• ChemBase ID: 197132
• Molecular Formular: C30H29NO6
• Molecular Mass: 499.55436
• Monoisotopic Mass: 499.19948765
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)OC)OC)CCc1ccccc1)O)C(=O)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: COc1cc(ccc1OC)C1N(CCc2ccccc2)C(=O)C(=C1C(=O)c1ccc2c(c1)CC(O2)C)O
• InChI: InChI=1S/C30H29NO6/c1-18-15-22-16-21(10-11-23(22)37-18)28(32)26-27(20-9-12-24(35-2)25(17-20)36-3)31(30(34)29(26)33)14-13-19-7-5-4-6-8-19/h4-12,16-18,27,33H,13-15H2,1-3H3
• InChIKey: QKECUFQLTFHGGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253042
• PubChem CID: 5927091

CALCULATED PROPERTIES

• Acid pKa: 6.83817
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.2297707
• LogD (pH = 7.4): 3.5826335
• Log P: 4.249257
• Molar Refractivity: 140.646 cm^3
• Polarizability: 53.74337 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds