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

• ChemBase ID: 206966
• 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(cc(cc1)Cl)F)cc2)C
• Canonical SMILES: Clc1ccc(c(c1)F)COc1ccc2c(c1C)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C26H16ClFO5/c1-14-22(31-13-16-6-7-17(27)11-21(16)28)9-8-18-19(12-24(29)33-25(14)18)20-10-15-4-2-3-5-23(15)32-26(20)30/h2-12H,13H2,1H3
• InChIKey: KPNNTOLZRLPGPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262876
• PubChem CID: 1777689

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: 46.09585 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