2-{[3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-4-oxo-4H-chromen-7-yl]oxy}acetic acid

• ChemBase ID: 183779
• Molecular Formular: C20H16O7
• Molecular Mass: 368.33684
• Monoisotopic Mass: 368.08960285
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCC(=O)O)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OCC(=O)O)occ(c2=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H16O7/c1-2-11-5-13-17(7-16(11)25-9-19(21)22)24-8-14(20(13)23)12-3-4-15-18(6-12)27-10-26-15/h3-8H,2,9-10H2,1H3,(H,21,22)
• InChIKey: MJKLJKNPMAVHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-4-oxo-4H-chromen-7-yl]oxy}acetic acid
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-4-oxochromen-7-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164239689
• PubChem CID: 1771074

CALCULATED PROPERTIES

• Acid pKa: 3.1382465
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.90402335
• LogD (pH = 7.4): -0.2165844
• Log P: 3.239104
• Molar Refractivity: 93.6971 cm^3
• Polarizability: 36.278973 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