7-[(2-chloro-6-fluorophenyl)methoxy]-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase ID: 205363
• Molecular Formular: C25H14ClFO5
• Molecular Mass: 448.8270632
• Monoisotopic Mass: 448.05137945
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OCc1c(F)cccc1Cl)cc2
• Canonical SMILES: O=c1oc2cc(OCc3c(F)cccc3Cl)ccc2c(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C25H14ClFO5/c26-20-5-3-6-21(27)19(20)13-30-15-8-9-16-17(12-24(28)31-23(16)11-15)18-10-14-4-1-2-7-22(14)32-25(18)29/h1-12H,13H2
• InChIKey: QUXKWBRTQFVUGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-chloro-6-fluorophenyl)methoxy]-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC Traditional name: 7-[(2-chloro-6-fluorophenyl)methoxy]-4-(2-oxochromen-3-yl)chromen-2-one

Database IDs

• PubChem SID: 164261273
• PubChem CID: 1772859

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: 44.340797 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