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

• ChemBase ID: 198223
• Molecular Formular: C17H11F3O5
• Molecular Mass: 352.2614496
• Monoisotopic Mass: 352.05585811
• SMILES: c1(c(c(=O)c2c(o1)cc(cc2)O)Oc1cc(OC)ccc1)C(F)(F)F
• Canonical SMILES: COc1cccc(c1)Oc1c(=O)c2ccc(cc2oc1C(F)(F)F)O
• InChI: InChI=1S/C17H11F3O5/c1-23-10-3-2-4-11(8-10)24-15-14(22)12-6-5-9(21)7-13(12)25-16(15)17(18,19)20/h2-8,21H,1H3
• InChIKey: NXEBGESXKOLKCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254133
• PubChem CID: 5504715

CALCULATED PROPERTIES

• Log P: 3.565633
• Molar Refractivity: 82.4801 cm^3
• Polarizability: 30.251352 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 6.2857623
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5002751
• LogD (pH = 7.4): 2.4579563

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds