2-(1-benzofuran-2-yl)-6,7-dimethyl-4H-chromen-4-one

• ChemBase ID: 183757
• Molecular Formular: C19H14O3
• Molecular Mass: 290.31266
• Monoisotopic Mass: 290.09429431
• SMILES: c1(c2oc3c(c2)cccc3)cc(=O)c2c(o1)cc(c(c2)C)C
• Canonical SMILES: Cc1cc2c(=O)cc(oc2cc1C)c1cc2c(o1)cccc2
• InChI: InChI=1S/C19H14O3/c1-11-7-14-15(20)10-19(22-17(14)8-12(11)2)18-9-13-5-3-4-6-16(13)21-18/h3-10H,1-2H3
• InChIKey: DCEBIEWKXVUTDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-yl)-6,7-dimethyl-4H-chromen-4-one
• IUPAC Traditional name: 2-(1-benzofuran-2-yl)-6,7-dimethylchromen-4-one

Database IDs

• PubChem SID: 164239667
• PubChem CID: 740749

CALCULATED PROPERTIES

• Acid pKa: 13.857624
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0733523
• LogD (pH = 7.4): 4.0733523
• Log P: 4.0733523
• Molar Refractivity: 85.7722 cm^3
• Polarizability: 33.198925 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds