2-oxo-4-{3-oxo-3H-benzo[f]chromen-2-yl}-2H-chromen-7-yl acetate

• ChemBase ID: 202412
• Molecular Formular: C24H14O6
• Molecular Mass: 398.36436
• Monoisotopic Mass: 398.07903817
• SMILES: c1(c2c(=O)oc3c(c2)c2c(cc3)cccc2)c2c(oc(=O)c1)cc(OC(=O)C)cc2
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(=O)cc2c1cc2c(oc1=O)ccc1c2cccc1
• InChI: InChI=1S/C24H14O6/c1-13(25)28-15-7-8-17-18(12-23(26)29-22(17)10-15)20-11-19-16-5-3-2-4-14(16)6-9-21(19)30-24(20)27/h2-12H,1H3
• InChIKey: MCDIKUPNNVZQLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-{3-oxo-3H-benzo[f]chromen-2-yl}-2H-chromen-7-yl acetate
• IUPAC Traditional name: 2-oxo-4-{3-oxobenzo[f]chromen-2-yl}chromen-7-yl acetate

Database IDs

• PubChem SID: 164258322
• PubChem CID: 1763931

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.505539
• LogD (pH = 7.4): 3.505539
• Log P: 3.505539
• Molar Refractivity: 108.3147 cm^3
• Polarizability: 42.58394 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds