7-[2-(4-fluorophenyl)-2-oxoethoxy]-3,4,8-trimethyl-2H-chromen-2-one

• ChemBase ID: 186628
• Molecular Formular: C20H17FO4
• Molecular Mass: 340.3449832
• Monoisotopic Mass: 340.11108724
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)c1ccc(cc1)F)C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C20H17FO4/c1-11-12(2)20(23)25-19-13(3)18(9-8-16(11)19)24-10-17(22)14-4-6-15(21)7-5-14/h4-9H,10H2,1-3H3
• InChIKey: ZJSXRHBYLCYFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(4-fluorophenyl)-2-oxoethoxy]-3,4,8-trimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(4-fluorophenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one

Database IDs

• PubChem SID: 164242538
• PubChem CID: 2372661

CALCULATED PROPERTIES

• Acid pKa: 16.741499
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.208979
• LogD (pH = 7.4): 4.208979
• Log P: 4.208979
• Molar Refractivity: 91.8102 cm^3
• Polarizability: 34.823715 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds