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

• ChemBase ID: 196482
• Molecular Formular: C30H29NO6
• Molecular Mass: 499.55436
• Monoisotopic Mass: 499.19948765
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OCC)CCc1ccccc1)O)C(=O)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: CCOc1cc(ccc1O)C1N(CCc2ccccc2)C(=O)C(=C1C(=O)c1ccc2c(c1)CC(O2)C)O
• InChI: InChI=1S/C30H29NO6/c1-3-36-25-17-20(9-11-23(25)32)27-26(28(33)21-10-12-24-22(16-21)15-18(2)37-24)29(34)30(35)31(27)14-13-19-7-5-4-6-8-19/h4-12,16-18,27,32,34H,3,13-15H2,1-2H3
• InChIKey: OXIAWAIBRABKKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252392
• PubChem CID: 5913310

CALCULATED PROPERTIES

• Acid pKa: 6.8405557
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.4407883
• LogD (pH = 7.4): 3.7943802
• Log P: 4.460171
• Molar Refractivity: 140.9123 cm^3
• Polarizability: 53.671886 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds