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

• ChemBase ID: 208909
• Molecular Formular: C27H17FO6
• Molecular Mass: 456.4186832
• Monoisotopic Mass: 456.10091648
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)c(c(OCC(=O)c1ccc(cc1)F)cc2)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)COc1ccc2c(c1C)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C27H17FO6/c1-15-23(32-14-22(29)16-6-8-18(28)9-7-16)11-10-19-20(13-25(30)34-26(15)19)21-12-17-4-2-3-5-24(17)33-27(21)31/h2-13H,14H2,1H3
• InChIKey: WUCGQKYXSFFBSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264819
• PubChem CID: 1807852

CALCULATED PROPERTIES

• Acid pKa: 16.73875
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6394753
• LogD (pH = 7.4): 4.6394753
• Log P: 4.6394753
• Molar Refractivity: 122.3546 cm^3
• Polarizability: 46.113808 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds