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

• ChemBase ID: 195809
• Molecular Formular: C28H19F3O7
• Molecular Mass: 524.4414696
• Monoisotopic Mass: 524.10828761
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OCc1c2c(oc(=O)c1)cc(cc2)OC)C(F)(F)F)c1c(OC)cccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2COc1ccc2c(c1)oc(c(c2=O)c1ccccc1OC)C(F)(F)F
• InChI: InChI=1S/C28H19F3O7/c1-34-16-7-9-18-15(11-24(32)37-22(18)12-16)14-36-17-8-10-20-23(13-17)38-27(28(29,30)31)25(26(20)33)19-5-3-4-6-21(19)35-2/h3-13H,14H2,1-2H3
• InChIKey: XNKGNLLHJAOBHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251719
• PubChem CID: 1799435

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.9854755
• LogD (pH = 7.4): 4.9854755
• Log P: 4.9854755
• Molar Refractivity: 130.9944 cm^3
• Polarizability: 48.907146 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds