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

• ChemBase ID: 182342
• Molecular Formular: C21H18O7
• Molecular Mass: 382.36342
• Monoisotopic Mass: 382.10525292
• SMILES: c1(c(=O)c2c(oc1CC)cc(OCC(=O)O)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1oc2cc(OCC(=O)O)ccc2c(=O)c1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H18O7/c1-2-15-20(12-3-6-16-18(9-12)26-8-7-25-16)21(24)14-5-4-13(10-17(14)28-15)27-11-19(22)23/h3-6,9-10H,2,7-8,11H2,1H3,(H,22,23)
• InChIKey: COGIGXHIZUGQKN-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}acetic acid
• IUPAC Traditional name: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxochromen-7-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164238252
• PubChem CID: 1547987

CALCULATED PROPERTIES

• Acid pKa: 2.9379294
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.37680823
• LogD (pH = 7.4): -0.585904
• Log P: 2.895608
• Molar Refractivity: 99.5885 cm^3
• Polarizability: 38.186195 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