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

• ChemBase ID: 185681
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: c1(C(=O)c2c(cc(cc2)OC)OC)c(oc2c1cc(cc2)O)C
• Canonical SMILES: COc1cc(OC)ccc1C(=O)c1c(C)oc2c1cc(O)cc2
• InChI: InChI=1S/C18H16O5/c1-10-17(14-8-11(19)4-7-15(14)23-10)18(20)13-6-5-12(21-2)9-16(13)22-3/h4-9,19H,1-3H3
• InChIKey: AMFKGJAGBOHOBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241591
• PubChem CID: 877252

CALCULATED PROPERTIES

• Acid pKa: 8.999715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1722393
• LogD (pH = 7.4): 3.161664
• Log P: 3.1723757
• Molar Refractivity: 85.5316 cm^3
• Polarizability: 33.76085 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