7-(3,3-dimethyl-2-oxobutoxy)-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase ID: 210800
• Molecular Formular: C24H20O6
• Molecular Mass: 404.412
• Monoisotopic Mass: 404.12598836
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OCC(=O)C(C)(C)C)cc2
• Canonical SMILES: O=c1oc2cc(OCC(=O)C(C)(C)C)ccc2c(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C24H20O6/c1-24(2,3)21(25)13-28-15-8-9-16-17(12-22(26)29-20(16)11-15)18-10-14-6-4-5-7-19(14)30-23(18)27/h4-12H,13H2,1-3H3
• InChIKey: FIQNTWVCEOYJMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,3-dimethyl-2-oxobutoxy)-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC Traditional name: 7-(3,3-dimethyl-2-oxobutoxy)-4-(2-oxochromen-3-yl)chromen-2-one

Database IDs

• PubChem SID: 164266710
• PubChem CID: 1794175

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.358275
• LogD (pH = 7.4): 4.358275
• Log P: 4.358275
• Molar Refractivity: 110.5334 cm^3
• Polarizability: 42.465385 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds