2-methyl-3-(2,3,4-trimethoxybenzoyl)-1-benzofuran-5-ol

• ChemBase ID: 197175
• Molecular Formular: C19H18O6
• Molecular Mass: 342.34262
• Monoisotopic Mass: 342.1103383
• SMILES: c1(C(=O)c2c(c(c(cc2)OC)OC)OC)c(oc2c1cc(cc2)O)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)c1c(C)oc2c1cc(O)cc2
• InChI: InChI=1S/C19H18O6/c1-10-16(13-9-11(20)5-7-14(13)25-10)17(21)12-6-8-15(22-2)19(24-4)18(12)23-3/h5-9,20H,1-4H3
• InChIKey: WEZJOYJDFNABRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(2,3,4-trimethoxybenzoyl)-1-benzofuran-5-ol
• IUPAC Traditional name: 2-methyl-3-(2,3,4-trimethoxybenzoyl)-1-benzofuran-5-ol

Database IDs

• PubChem SID: 164253085
• PubChem CID: 907461

CALCULATED PROPERTIES

• Acid pKa: 8.999714
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0145679
• LogD (pH = 7.4): 3.0039928
• Log P: 3.0147045
• Molar Refractivity: 91.9948 cm^3
• Polarizability: 36.287746 Å^3
• Polar Surface Area: 78.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds