butyl 2-{[7-(2-butoxy-2-oxoethoxy)-4-oxo-2-phenyl-4H-chromen-5-yl]oxy}acetate

• ChemBase ID: 183802
• Molecular Formular: C27H30O8
• Molecular Mass: 482.5223
• Monoisotopic Mass: 482.19406792
• SMILES: c12c(=O)cc(oc1cc(cc2OCC(=O)OCCCC)OCC(=O)OCCCC)c1ccccc1
• Canonical SMILES: CCCCOC(=O)COc1cc(OCC(=O)OCCCC)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C27H30O8/c1-3-5-12-31-25(29)17-33-20-14-23(34-18-26(30)32-13-6-4-2)27-21(28)16-22(35-24(27)15-20)19-10-8-7-9-11-19/h7-11,14-16H,3-6,12-13,17-18H2,1-2H3
• InChIKey: USAPTQUCBABIFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-{[7-(2-butoxy-2-oxoethoxy)-4-oxo-2-phenyl-4H-chromen-5-yl]oxy}acetate
• IUPAC Traditional name: butyl 2-{[7-(2-butoxy-2-oxoethoxy)-4-oxo-2-phenylchromen-5-yl]oxy}acetate

Database IDs

• PubChem SID: 164239712
• PubChem CID: 3729151

CALCULATED PROPERTIES

• Acid pKa: 15.330195
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.5475955
• LogD (pH = 7.4): 4.5475955
• Log P: 4.5475955
• Molar Refractivity: 129.3522 cm^3
• Polarizability: 50.280907 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds