3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-2-(trifluoromethyl)-4H-chromen-4-one

• ChemBase ID: 191404
• Molecular Formular: C18H13F3O6
• Molecular Mass: 382.2874296
• Monoisotopic Mass: 382.0664228
• SMILES: c1(c(c(=O)c2c(o1)cc(cc2O)O)c1cc(c(cc1)OC)OC)C(F)(F)F
• Canonical SMILES: COc1cc(ccc1OC)c1c(=O)c2c(O)cc(cc2oc1C(F)(F)F)O
• InChI: InChI=1S/C18H13F3O6/c1-25-11-4-3-8(5-12(11)26-2)14-16(24)15-10(23)6-9(22)7-13(15)27-17(14)18(19,20)21/h3-7,22-23H,1-2H3
• InChIKey: XDOQFWYQBDDOAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-2-(trifluoromethyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-2-(trifluoromethyl)chromen-4-one

Database IDs

• PubChem SID: 164247314
• PubChem CID: 5505265

CALCULATED PROPERTIES

• Acid pKa: 6.5620728
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.8296206
• LogD (pH = 7.4): 2.984397
• Log P: 3.865456
• Molar Refractivity: 89.149 cm^3
• Polarizability: 32.81418 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds