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

• ChemBase ID: 212702
• Molecular Formular: C26H16ClFO6
• Molecular Mass: 478.8530432
• Monoisotopic Mass: 478.06194413
• SMILES: c1(c2c(=O)oc3c(c2)ccc(c3)OCc2c(Cl)cccc2F)c2c(oc(=O)c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2c1cc2ccc(cc2oc1=O)OCc1c(F)cccc1Cl
• InChI: InChI=1S/C26H16ClFO6/c1-31-15-7-8-17-18(12-25(29)33-24(17)10-15)19-9-14-5-6-16(11-23(14)34-26(19)30)32-13-20-21(27)3-2-4-22(20)28/h2-12H,13H2,1H3
• InChIKey: ZHTCCSBIXNOVCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268612
• PubChem CID: 4965668

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.064678
• LogD (pH = 7.4): 5.064678
• Log P: 5.064678
• Molar Refractivity: 123.2923 cm^3
• Polarizability: 46.882584 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