7-[(2-chloro-4-fluorophenyl)methoxy]-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase ID: 204378
• Molecular Formular: C25H14ClFO5
• Molecular Mass: 448.8270632
• Monoisotopic Mass: 448.05137945
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OCc1c(cc(cc1)F)Cl)cc2
• Canonical SMILES: Fc1ccc(c(c1)Cl)COc1ccc2c(c1)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C25H14ClFO5/c26-21-10-16(27)6-5-15(21)13-30-17-7-8-18-19(12-24(28)31-23(18)11-17)20-9-14-3-1-2-4-22(14)32-25(20)29/h1-12H,13H2
• InChIKey: GDPQBGMDCZWSEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-chloro-4-fluorophenyl)methoxy]-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC Traditional name: 7-[(2-chloro-4-fluorophenyl)methoxy]-4-(2-oxochromen-3-yl)chromen-2-one

Database IDs

• PubChem SID: 164260288
• PubChem CID: 1768550

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2223496
• LogD (pH = 7.4): 5.2223496
• Log P: 5.2223496
• Molar Refractivity: 116.8291 cm^3
• Polarizability: 44.340927 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds