3-benzyl-5-[2-(4-fluorophenyl)-2-oxoethoxy]-4,7-dimethyl-2H-chromen-2-one

• ChemBase ID: 188916
• Molecular Formular: C26H21FO4
• Molecular Mass: 416.4409432
• Monoisotopic Mass: 416.14238737
• SMILES: c1(c(c(=O)oc2c1c(OCC(=O)c1ccc(cc1)F)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)COc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1
• InChI: InChI=1S/C26H21FO4/c1-16-12-23(30-15-22(28)19-8-10-20(27)11-9-19)25-17(2)21(26(29)31-24(25)13-16)14-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3
• InChIKey: PNQCECPMOZENOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-[2-(4-fluorophenyl)-2-oxoethoxy]-4,7-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-5-[2-(4-fluorophenyl)-2-oxoethoxy]-4,7-dimethylchromen-2-one

Database IDs

• PubChem SID: 164244826
• PubChem CID: 1637058

CALCULATED PROPERTIES

• Acid pKa: 16.719774
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.7873516
• LogD (pH = 7.4): 5.7873516
• Log P: 5.7873516
• Molar Refractivity: 116.5062 cm^3
• Polarizability: 44.393303 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds