7-fluoro-3-phenyl-2H-chromen-2-one

• ChemBase ID: 96985
• Molecular Formular: C15H9FO2
• Molecular Mass: 240.2291632
• Monoisotopic Mass: 240.05865775
• SMILES: o1c2cc(ccc2cc(c1=O)c1ccccc1)F
• Canonical SMILES: Fc1ccc2c(c1)oc(=O)c(c2)c1ccccc1
• InChI: InChI=1S/C15H9FO2/c16-12-7-6-11-8-13(10-4-2-1-3-5-10)15(17)18-14(11)9-12/h1-9H
• InChIKey: VGKAXJDLVHWSIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 7-fluoro-3-phenylchromen-2-one
• Synonyms: 7-Fluoro-3-phenyl-2H-chromen-2-one; 7-Fluoro-3-phenylcoumarin

Database IDs

• PubChem SID: 162104947
• PubChem CID: 26985720

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5941494
• LogD (pH = 7.4): 3.5941494
• Log P: 3.5941494
• Molar Refractivity: 66.2171 cm^3
• Polarizability: 25.006432 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true