7-[(2-chloro-6-fluorophenyl)methoxy]-8-methyl-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase ID: 204035
• Molecular Formular: C26H16ClFO5
• Molecular Mass: 462.8536432
• Monoisotopic Mass: 462.06702951
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)c(c(OCc1c(Cl)cccc1F)cc2)C
• Canonical SMILES: O=c1oc2c(C)c(OCc3c(F)cccc3Cl)ccc2c(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C26H16ClFO5/c1-14-22(31-13-19-20(27)6-4-7-21(19)28)10-9-16-17(12-24(29)33-25(14)16)18-11-15-5-2-3-8-23(15)32-26(18)30/h2-12H,13H2,1H3
• InChIKey: ATPNREGGUZRVAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-chloro-6-fluorophenyl)methoxy]-8-methyl-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC Traditional name: 7-[(2-chloro-6-fluorophenyl)methoxy]-8-methyl-4-(2-oxochromen-3-yl)chromen-2-one

Database IDs

• PubChem SID: 164259945
• PubChem CID: 1767585

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.735771
• LogD (pH = 7.4): 5.735771
• Log P: 5.735771
• Molar Refractivity: 121.8703 cm^3
• Polarizability: 46.10188 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