butyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 181584
• Molecular Formular: C24H21F3O7
• Molecular Mass: 478.4145496
• Monoisotopic Mass: 478.12393767
• SMILES: c1(c(c(=O)c2c(o1)cc(OCC(=O)OCCCC)cc2)c1cc2c(OCCO2)cc1)C(F)(F)F
• Canonical SMILES: CCCCOC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C(F)(F)F
• InChI: InChI=1S/C24H21F3O7/c1-2-3-8-32-20(28)13-33-15-5-6-16-18(12-15)34-23(24(25,26)27)21(22(16)29)14-4-7-17-19(11-14)31-10-9-30-17/h4-7,11-12H,2-3,8-10,13H2,1H3
• InChIKey: WSTBUVNZBWBRFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: butyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164237494
• PubChem CID: 1761701

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.441167
• LogD (pH = 7.4): 4.441167
• Log P: 4.441167
• Molar Refractivity: 114.4087 cm^3
• Polarizability: 43.295734 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds