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

• ChemBase ID: 181348
• Molecular Formular: C22H20O7
• Molecular Mass: 396.39
• Monoisotopic Mass: 396.12090298
• SMILES: c1(c(=O)c2c(oc1CC)cc(OC(C(=O)O)C)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1oc2cc(ccc2c(=O)c1c1ccc2c(c1)OCCO2)OC(C(=O)O)C
• InChI: InChI=1S/C22H20O7/c1-3-16-20(13-4-7-17-19(10-13)27-9-8-26-17)21(23)15-6-5-14(11-18(15)29-16)28-12(2)22(24)25/h4-7,10-12H,3,8-9H2,1-2H3,(H,24,25)
• InChIKey: RTSZZDYBFBYOIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxo-4H-chromen-7-yl]oxy}propanoic acid
• IUPAC Traditional name: 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxochromen-7-yl]oxy}propanoic acid

Database IDs

• PubChem SID: 164237258
• PubChem CID: 3354127

CALCULATED PROPERTIES

• Acid pKa: 3.00018
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.00196
• LogD (pH = 7.4): -0.010198329
• Log P: 3.4643722
• Molar Refractivity: 104.0824 cm^3
• Polarizability: 40.0185 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds