methyl 4-{[7-(2-ethoxy-2-oxoethoxy)-4-oxo-4H-chromen-3-yl]oxy}benzoate

• ChemBase ID: 183833
• Molecular Formular: C21H18O8
• Molecular Mass: 398.36282
• Monoisotopic Mass: 398.10016754
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCC)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C21H18O8/c1-3-26-19(22)12-27-15-8-9-16-17(10-15)28-11-18(20(16)23)29-14-6-4-13(5-7-14)21(24)25-2/h4-11H,3,12H2,1-2H3
• InChIKey: FPCLJCPCAMXMKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[7-(2-ethoxy-2-oxoethoxy)-4-oxo-4H-chromen-3-yl]oxy}benzoate
• IUPAC Traditional name: methyl 4-{[7-(2-ethoxy-2-oxoethoxy)-4-oxochromen-3-yl]oxy}benzoate

Database IDs

• PubChem SID: 164239743
• PubChem CID: 1187429

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0529997
• LogD (pH = 7.4): 3.0529997
• Log P: 3.0529997
• Molar Refractivity: 101.6062 cm^3
• Polarizability: 39.184986 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds