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

• ChemBase ID: 182525
• Molecular Formular: C22H20O7
• Molecular Mass: 396.39
• Monoisotopic Mass: 396.12090298
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCC(=O)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)COc1cc2occ(c(=O)c2cc1CC)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H20O7/c1-3-13-8-15-19(10-18(13)29-12-21(23)25-2)28-11-16(22(15)24)14-4-5-17-20(9-14)27-7-6-26-17/h4-5,8-11H,3,6-7,12H2,1-2H3
• InChIKey: LRGWVWPKELVFPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238435
• PubChem CID: 984130

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.274897
• LogD (pH = 7.4): 3.274897
• Log P: 3.274897
• Molar Refractivity: 103.6567 cm^3
• Polarizability: 40.190334 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds