7-hydroxy-3-(4-methoxyphenoxy)-2-(trifluoromethyl)-4H-chromen-4-one

• ChemBase ID: 57396
• Molecular Formular: C17H11F3O5
• Molecular Mass: 352.2614496
• Monoisotopic Mass: 352.05585811
• SMILES: c1c(cc2c(c1)c(=O)c(c(o2)C(F)(F)F)Oc1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)Oc1c(=O)c2ccc(cc2oc1C(F)(F)F)O
• InChI: InChI=1S/C17H11F3O5/c1-23-10-3-5-11(6-4-10)24-15-14(22)12-7-2-9(21)8-13(12)25-16(15)17(18,19)20/h2-8,21H,1H3
• InChIKey: LKMQUOUQJOAPMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(4-methoxyphenoxy)-2-(trifluoromethyl)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-(4-methoxyphenoxy)-2-(trifluoromethyl)chromen-4-one
• Synonyms: 7-Hydroxy-3-(4-methoxyphenoxy)-2-(trifluoromethyl)-4H-chromen-4-one

Database IDs

• CAS Number: 302952-79-0
• MDL Number: MFCD01909982
• PubChem SID: 162062159
• PubChem CID: 5322368

CALCULATED PROPERTIES

• Acid pKa: 5.1603956
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0449135
• LogD (pH = 7.4): 1.6639031
• Log P: 3.565633
• Molar Refractivity: 82.4801 cm^3
• Polarizability: 30.250557 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false