2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propyl-4H-chromen-7-yl]oxy}acetic acid

• ChemBase ID: 184671
• Molecular Formular: C23H22O7
• Molecular Mass: 410.41658
• Monoisotopic Mass: 410.13655304
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)OCC(=O)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OCC(=O)O)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C23H22O7/c1-3-4-14-9-16-19(11-18(14)29-12-21(24)25)30-13(2)22(23(16)26)15-5-6-17-20(10-15)28-8-7-27-17/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,24,25)
• InChIKey: YDXTVSBDAJSKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propyl-4H-chromen-7-yl]oxy}acetic acid
• IUPAC Traditional name: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164240581
• PubChem CID: 1382670

CALCULATED PROPERTIES

• Acid pKa: 3.3277032
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6191108
• LogD (pH = 7.4): 0.35556003
• Log P: 3.7756443
• Molar Refractivity: 109.3077 cm^3
• Polarizability: 41.77723 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds