butyl 2-[(7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl)oxy]acetate

• ChemBase ID: 184778
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)OCCCC)C)c1ccccc1
• Canonical SMILES: CCCCOC(=O)COc1cc(C)cc2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C22H22O5/c1-3-4-10-25-21(24)14-26-18-11-15(2)12-19-22(18)17(13-20(23)27-19)16-8-6-5-7-9-16/h5-9,11-13H,3-4,10,14H2,1-2H3
• InChIKey: KSIOFRKAAVMKJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240688
• PubChem CID: 1583698

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.520085
• LogD (pH = 7.4): 4.520085
• Log P: 4.520085
• Molar Refractivity: 111.333 cm^3
• Polarizability: 39.538506 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds