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

• ChemBase ID: 207249
• Molecular Formular: C25H14BrFO5
• Molecular Mass: 493.2780632
• Monoisotopic Mass: 492.00086377
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OCc1c(cc(cc1)Br)F)cc2
• Canonical SMILES: Brc1ccc(c(c1)F)COc1ccc2c(c1)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C25H14BrFO5/c26-16-6-5-15(21(27)10-16)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: RZLSIRZHPXOIEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263159
• PubChem CID: 1778502

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3870573
• LogD (pH = 7.4): 5.3870573
• Log P: 5.3870573
• Molar Refractivity: 119.6471 cm^3
• Polarizability: 45.245655 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