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

• ChemBase ID: 180797
• Molecular Formular: C27H30O8
• Molecular Mass: 482.5223
• Monoisotopic Mass: 482.19406792
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)OCCCC)OCC(=O)OCCCC)c1ccccc1
• Canonical SMILES: CCCCOC(=O)COc1cc(OCC(=O)OCCCC)c2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C27H30O8/c1-3-5-12-31-25(29)17-33-20-14-22(34-18-26(30)32-13-6-4-2)27-21(19-10-8-7-9-11-19)16-24(28)35-23(27)15-20/h7-11,14-16H,3-6,12-13,17-18H2,1-2H3
• InChIKey: UCFRDECPUOIGBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236707
• PubChem CID: 3121213

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.796768
• LogD (pH = 7.4): 4.796768
• Log P: 4.796768
• Molar Refractivity: 137.4823 cm^3
• Polarizability: 50.295765 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