3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-6-propyl-2-(trifluoromethyl)-4H-chromen-4-one

• ChemBase ID: 182115
• Molecular Formular: C21H17F3O5
• Molecular Mass: 406.3518896
• Monoisotopic Mass: 406.1028083
• SMILES: c1(c(c(=O)c2c(o1)cc(c(c2)CCC)O)c1cc2c(OCCO2)cc1)C(F)(F)F
• Canonical SMILES: CCCc1cc2c(cc1O)oc(c(c2=O)c1ccc2c(c1)OCCO2)C(F)(F)F
• InChI: InChI=1S/C21H17F3O5/c1-2-3-11-8-13-16(10-14(11)25)29-20(21(22,23)24)18(19(13)26)12-4-5-15-17(9-12)28-7-6-27-15/h4-5,8-10,25H,2-3,6-7H2,1H3
• InChIKey: LVEGNAJXHOVYKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-6-propyl-2-(trifluoromethyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-6-propyl-2-(trifluoromethyl)chromen-4-one

Database IDs

• PubChem SID: 164238025
• PubChem CID: 5449378

CALCULATED PROPERTIES

• Acid pKa: 6.6797237
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.722446
• LogD (pH = 7.4): 3.9691567
• Log P: 4.7500553
• Molar Refractivity: 99.4423 cm^3
• Polarizability: 36.793686 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds