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

• ChemBase ID: 201890
• Molecular Formular: C28H24O8
• Molecular Mass: 488.48536
• Monoisotopic Mass: 488.14711773
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)c1ccc(cc1)OC)cc2)Oc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C28H24O8/c1-3-14-33-28(31)19-6-10-21(11-7-19)36-26-17-35-25-15-22(12-13-23(25)27(26)30)34-16-24(29)18-4-8-20(32-2)9-5-18/h4-13,15,17H,3,14,16H2,1-2H3
• InChIKey: CHVRQSNLLJYIAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257800
• PubChem CID: 1762462

CALCULATED PROPERTIES

• Acid pKa: 16.851234
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.026196
• LogD (pH = 7.4): 5.026196
• Log P: 5.026196
• Molar Refractivity: 131.6414 cm^3
• Polarizability: 50.5222 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds