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

• ChemBase ID: 186585
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: c1(c(oc2c1cc(cc2)O)C)C(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)c1c(C)oc2c1cc(O)cc2
• InChI: InChI=1S/C18H16O5/c1-10-17(13-9-12(19)5-7-14(13)23-10)18(20)11-4-6-15(21-2)16(8-11)22-3/h4-9,19H,1-3H3
• InChIKey: OAJCLFIHNMTIEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242495
• PubChem CID: 876334

CALCULATED PROPERTIES

• Acid pKa: 8.999754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1722393
• LogD (pH = 7.4): 3.161665
• Log P: 3.1723757
• Molar Refractivity: 85.5316 cm^3
• Polarizability: 33.76052 Å^3
• Polar Surface Area: 68.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds