6,7-diethoxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 184098
• Molecular Formular: C14H16O4
• Molecular Mass: 248.27444
• Monoisotopic Mass: 248.10485899
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC)OCC
• Canonical SMILES: CCOc1cc2oc(=O)cc(c2cc1OCC)C
• InChI: InChI=1S/C14H16O4/c1-4-16-12-7-10-9(3)6-14(15)18-11(10)8-13(12)17-5-2/h6-8H,4-5H2,1-3H3
• InChIKey: BVALWPRSDDHKIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-diethoxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 6,7-diethoxy-4-methylchromen-2-one

Database IDs

• PubChem SID: 164240008
• PubChem CID: 688976

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4810276
• LogD (pH = 7.4): 2.4810276
• Log P: 2.4810276
• Molar Refractivity: 68.2542 cm^3
• Polarizability: 26.26466 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds