7-[(2-chloro-4-fluorophenyl)methoxy]-3-(2-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 193661
• Molecular Formular: C23H16ClFO4
• Molecular Mass: 410.8221432
• Monoisotopic Mass: 410.07211489
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1c(cc(cc1)F)Cl)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)ccc(c2)OCc1ccc(cc1Cl)F
• InChI: InChI=1S/C23H16ClFO4/c1-27-21-5-3-2-4-17(21)19-13-29-22-11-16(8-9-18(22)23(19)26)28-12-14-6-7-15(25)10-20(14)24/h2-11,13H,12H2,1H3
• InChIKey: YHSVAOAQBLYLQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249571
• PubChem CID: 1571197

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4934454
• LogD (pH = 7.4): 5.4934454
• Log P: 5.4934454
• Molar Refractivity: 108.3004 cm^3
• Polarizability: 41.44562 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds