4-methyl-3-[(3-oxobutan-2-yl)oxy]-6H-benzo[c]chromen-6-one

• ChemBase ID: 311465
• Molecular Formular: C18H16O4
• Molecular Mass: 296.31724
• Monoisotopic Mass: 296.10485899
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)C)C)cccc3
• Canonical SMILES: CC(=O)C(Oc1ccc2c(c1C)oc(=O)c1c2cccc1)C
• InChI: InChI=1S/C18H16O4/c1-10-16(21-12(3)11(2)19)9-8-14-13-6-4-5-7-15(13)18(20)22-17(10)14/h4-9,12H,1-3H3
• InChIKey: PBGVVXOPIXJLHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-[(3-oxobutan-2-yl)oxy]-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 4-methyl-3-[(3-oxobutan-2-yl)oxy]benzo[c]chromen-6-one
• Synonyms: 4-methyl-3-(1-methyl-2-oxopropoxy)-6H-benzo[c]chromen-6-one

Database IDs

• CAS Number: 314744-87-1
• MDL Number: MFCD01879444

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6574507
• LogD (pH = 7.4): 3.6574507
• Log P: 3.6574507
• Molar Refractivity: 82.5731 cm^3
• Polarizability: 32.987175 Å^3
• Polar Surface Area: 52.6 Å^2