6-ethyl-7-hydroxy-3-phenyl-2-(trifluoromethyl)-4H-chromen-4-one

• ChemBase ID: 230174
• Molecular Formular: C18H13F3O3
• Molecular Mass: 334.2892296
• Monoisotopic Mass: 334.08167894
• SMILES: c1(c(c(=O)c2c(o1)cc(c(c2)CC)O)c1ccccc1)C(F)(F)F
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C18H13F3O3/c1-2-10-8-12-14(9-13(10)22)24-17(18(19,20)21)15(16(12)23)11-6-4-3-5-7-11/h3-9,22H,2H2,1H3
• InChIKey: CPRNHRFNUCHSII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-7-hydroxy-3-phenyl-2-(trifluoromethyl)-4H-chromen-4-one
• IUPAC Traditional name: 6-ethyl-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
• Synonyms: 6-Ethyl-7-hydroxy-3-phenyl-2-trifluoromethyl-chromen-4-one

Database IDs

• CAS Number: 105258-37-5
• MDL Number: MFCD01089144
• PubChem SID: 164286084
• PubChem CID: 5415660

CALCULATED PROPERTIES

• Acid pKa: 6.6925397
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7655225
• LogD (pH = 7.4): 4.021735
• Log P: 4.792354
• Molar Refractivity: 83.8839 cm^3
• Polarizability: 30.56078 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%