3-{7-[(4-bromo-2-fluorophenyl)methoxy]-2-oxo-2H-chromen-4-yl}-8-methoxy-2H-chromen-2-one

• ChemBase ID: 208266
• Molecular Formular: C26H16BrFO6
• Molecular Mass: 523.3040432
• Monoisotopic Mass: 522.01142845
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)cc(OCc1c(cc(cc1)Br)F)cc2
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2)OCc1ccc(cc1F)Br
• InChI: InChI=1S/C26H16BrFO6/c1-31-22-4-2-3-14-9-20(26(30)34-25(14)22)19-12-24(29)33-23-11-17(7-8-18(19)23)32-13-15-5-6-16(27)10-21(15)28/h2-12H,13H2,1H3
• InChIKey: ICTQAGPRRRVRMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{7-[(4-bromo-2-fluorophenyl)methoxy]-2-oxo-2H-chromen-4-yl}-8-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 3-{7-[(4-bromo-2-fluorophenyl)methoxy]-2-oxochromen-4-yl}-8-methoxychromen-2-one

Database IDs

• PubChem SID: 164264176
• PubChem CID: 1783281

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2293863
• LogD (pH = 7.4): 5.2293863
• Log P: 5.2293863
• Molar Refractivity: 126.1103 cm^3
• Polarizability: 47.801422 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds