7-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-methoxyphenyl)-2H-chromen-2-one

• ChemBase ID: 192322
• Molecular Formular: C23H16ClFO4
• Molecular Mass: 410.8221432
• Monoisotopic Mass: 410.07211489
• SMILES: c1(c2c(oc(=O)c1)cc(OCc1c(Cl)cccc1F)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCc1c(F)cccc1Cl
• InChI: InChI=1S/C23H16ClFO4/c1-27-15-7-5-14(6-8-15)18-12-23(26)29-22-11-16(9-10-17(18)22)28-13-19-20(24)3-2-4-21(19)25/h2-12H,13H2,1H3
• InChIKey: RPEZPGVLDKMZSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248232
• PubChem CID: 1776425

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3724356
• LogD (pH = 7.4): 5.3724356
• Log P: 5.3724356
• Molar Refractivity: 117.6615 cm^3
• Polarizability: 41.457653 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