7-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 311507
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c12c(C(=O)CC(O1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(CC2=O)C
• InChI: InChI=1S/C11H12O3/c1-7-5-10(12)9-4-3-8(13-2)6-11(9)14-7/h3-4,6-7H,5H2,1-2H3
• InChIKey: FQSHVVMCTIXFBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 7-methoxy-2-methyl-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 7-methoxy-2-methyl-2,3-dihydro-4H-chromen-4-one

Database IDs

• CAS Number: 3380-61-8
• MDL Number: MFCD02193366

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5704676
• LogD (pH = 7.4): 1.5704676
• Log P: 1.5704676
• Molar Refractivity: 51.9463 cm^3
• Polarizability: 20.218039 Å^3
• Polar Surface Area: 35.53 Å^2