2-(1-benzofuran-2-yl)-1-(6-hydroxy-3-methyl-1-benzofuran-2-yl)ethan-1-one

• ChemBase ID: 183437
• Molecular Formular: C19H14O4
• Molecular Mass: 306.31206
• Monoisotopic Mass: 306.08920893
• SMILES: c1(oc2c(c1C)ccc(c2)O)C(=O)Cc1oc2c(c1)cccc2
• Canonical SMILES: Oc1ccc2c(c1)oc(c2C)C(=O)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C19H14O4/c1-11-15-7-6-13(20)9-18(15)23-19(11)16(21)10-14-8-12-4-2-3-5-17(12)22-14/h2-9,20H,10H2,1H3
• InChIKey: RLPWBCKTFSWUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-yl)-1-(6-hydroxy-3-methyl-1-benzofuran-2-yl)ethan-1-one
• IUPAC Traditional name: 2-(1-benzofuran-2-yl)-1-(6-hydroxy-3-methyl-1-benzofuran-2-yl)ethanone

Database IDs

• PubChem SID: 164239347
• PubChem CID: 928341

CALCULATED PROPERTIES

• Acid pKa: 8.415985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7328124
• LogD (pH = 7.4): 3.692861
• Log P: 3.7333384
• Molar Refractivity: 85.642 cm^3
• Polarizability: 34.802597 Å^3
• Polar Surface Area: 63.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds