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

• ChemBase ID: 196780
• Molecular Formular: C29H27NO6
• Molecular Mass: 485.52778
• Monoisotopic Mass: 485.18383759
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)CCc1ccccc1)O)C(=O)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: COc1cc(ccc1O)C1N(CCc2ccccc2)C(=O)C(=C1C(=O)c1ccc2c(c1)CC(O2)C)O
• InChI: InChI=1S/C29H27NO6/c1-17-14-21-15-20(9-11-23(21)36-17)27(32)25-26(19-8-10-22(31)24(16-19)35-2)30(29(34)28(25)33)13-12-18-6-4-3-5-7-18/h3-11,15-17,26,31,33H,12-14H2,1-2H3
• InChIKey: NLMXJSSXCHRBKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252690
• PubChem CID: 5827737

CALCULATED PROPERTIES

• Acid pKa: 6.80732
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.082475
• LogD (pH = 7.4): 3.4113595
• Log P: 4.103363
• Molar Refractivity: 136.1637 cm^3
• Polarizability: 51.83223 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds