3-(2-oxopropoxy)-6H-benzo[c]chromen-6-one

• ChemBase ID: 311483
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)C
• Canonical SMILES: CC(=O)COc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C16H12O4/c1-10(17)9-19-11-6-7-13-12-4-2-3-5-14(12)16(18)20-15(13)8-11/h2-8H,9H2,1H3
• InChIKey: PYHFONDHNDJEKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxopropoxy)-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 3-(2-oxopropoxy)benzo[c]chromen-6-one
• Synonyms: 3-(2-oxopropoxy)-6H-benzo[c]chromen-6-one

Database IDs

• CAS Number: 307551-22-0
• MDL Number: MFCD02081270

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.575265
• LogD (pH = 7.4): 2.575265
• Log P: 2.575265
• Molar Refractivity: 73.038 cm^3
• Polarizability: 29.376778 Å^3
• Polar Surface Area: 52.6 Å^2