2-(furan-2-yl)-6-methyl-4H-chromen-4-one

• ChemBase ID: 187056
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)C)c1occc1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)cc(o2)c1ccco1
• InChI: InChI=1S/C14H10O3/c1-9-4-5-12-10(7-9)11(15)8-14(17-12)13-3-2-6-16-13/h2-8H,1H3
• InChIKey: ICGGZHDGXCLLBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-6-methyl-4H-chromen-4-one
• IUPAC Traditional name: 2-(furan-2-yl)-6-methylchromen-4-one

Database IDs

• PubChem SID: 164242966
• PubChem CID: 677494

CALCULATED PROPERTIES

• Polarizability: 23.899553 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.842435
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.541053
• LogD (pH = 7.4): 2.541053
• Log P: 2.541053
• Molar Refractivity: 64.4033 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds