2-(1-benzofuran-2-yl)-1-(2-hydroxy-4-methoxy-5-propylphenyl)ethan-1-one

• ChemBase ID: 183033
• Molecular Formular: C20H20O4
• Molecular Mass: 324.3704
• Monoisotopic Mass: 324.13615912
• SMILES: c1(C(=O)Cc2oc3c(c2)cccc3)c(cc(c(c1)CCC)OC)O
• Canonical SMILES: CCCc1cc(C(=O)Cc2cc3c(o2)cccc3)c(cc1OC)O
• InChI: InChI=1S/C20H20O4/c1-3-6-13-10-16(18(22)12-20(13)23-2)17(21)11-15-9-14-7-4-5-8-19(14)24-15/h4-5,7-10,12,22H,3,6,11H2,1-2H3
• InChIKey: UGHBUKHKCXKERG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-yl)-1-(2-hydroxy-4-methoxy-5-propylphenyl)ethan-1-one
• IUPAC Traditional name: 2-(1-benzofuran-2-yl)-1-(2-hydroxy-4-methoxy-5-propylphenyl)ethanone

Database IDs

• PubChem SID: 164238943
• PubChem CID: 3530403

CALCULATED PROPERTIES

• Acid pKa: 10.218356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0356717
• LogD (pH = 7.4): 5.0350237
• Log P: 5.03568
• Molar Refractivity: 92.5886 cm^3
• Polarizability: 36.60643 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds