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

• ChemBase ID: 201407
• Molecular Formular: C23H22O8
• Molecular Mass: 426.41598
• Monoisotopic Mass: 426.13146766
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCC)cc2)Oc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCC(=O)OCC
• InChI: InChI=1S/C23H22O8/c1-3-11-28-23(26)15-5-7-16(8-6-15)31-20-13-30-19-12-17(9-10-18(19)22(20)25)29-14-21(24)27-4-2/h5-10,12-13H,3-4,11,14H2,1-2H3
• InChIKey: XNDCFBPCVMSTKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257317
• PubChem CID: 1759811

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9323301
• LogD (pH = 7.4): 3.9323301
• Log P: 3.9323301
• Molar Refractivity: 110.8788 cm^3
• Polarizability: 42.846966 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds