7-[(5,7-dimethyl-2-oxo-2H-chromen-4-yl)methoxy]-3-(2-methoxyphenyl)-2-(trifluoromethyl)-4H-chromen-4-one

• ChemBase ID: 195778
• Molecular Formular: C29H21F3O6
• Molecular Mass: 522.4686496
• Monoisotopic Mass: 522.12902305
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OCc1c2c(oc(=O)c1)cc(cc2C)C)C(F)(F)F)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1c(=O)c2ccc(cc2oc1C(F)(F)F)OCc1cc(=O)oc2c1c(C)cc(c2)C
• InChI: InChI=1S/C29H21F3O6/c1-15-10-16(2)25-17(12-24(33)37-23(25)11-15)14-36-18-8-9-20-22(13-18)38-28(29(30,31)32)26(27(20)34)19-6-4-5-7-21(19)35-3/h4-13H,14H2,1-3H3
• InChIKey: GSKMWAFFXIYYSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(5,7-dimethyl-2-oxo-2H-chromen-4-yl)methoxy]-3-(2-methoxyphenyl)-2-(trifluoromethyl)-4H-chromen-4-one
• IUPAC Traditional name: 7-[(5,7-dimethyl-2-oxochromen-4-yl)methoxy]-3-(2-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one

Database IDs

• PubChem SID: 164251688
• PubChem CID: 1799363

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.1699896
• LogD (pH = 7.4): 6.1699896
• Log P: 6.1699896
• Molar Refractivity: 134.6136 cm^3
• Polarizability: 49.859097 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds