7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-2-methyl-4H-chromen-4-one

• ChemBase ID: 193732
• Molecular Formular: C25H19FO5
• Molecular Mass: 418.4137632
• Monoisotopic Mass: 418.12165193
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)c1ccc(cc1)F)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1c(C)oc2c(c1=O)ccc(c2)OCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C25H19FO5/c1-15-24(19-5-3-4-6-22(19)29-2)25(28)20-12-11-18(13-23(20)31-15)30-14-21(27)16-7-9-17(26)10-8-16/h3-13H,14H2,1-2H3
• InChIKey: KBBGPMHFJXRDRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 7-[2-(4-fluorophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-2-methylchromen-4-one

Database IDs

• PubChem SID: 164249642
• PubChem CID: 1278657

CALCULATED PROPERTIES

• Acid pKa: 16.723486
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5992227
• LogD (pH = 7.4): 4.5992227
• Log P: 4.5992227
• Molar Refractivity: 114.6038 cm^3
• Polarizability: 43.29589 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds