butyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 182101
• Molecular Formular: C25H26O7
• Molecular Mass: 438.46974
• Monoisotopic Mass: 438.16785317
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)OCCCC)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCCCOC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C25H26O7/c1-3-4-10-30-23(26)15-31-18-7-8-19-21(14-18)32-16(2)24(25(19)27)17-6-9-20-22(13-17)29-12-5-11-28-20/h6-9,13-14H,3-5,10-12,15H2,1-2H3
• InChIKey: OBKROOGSNZFOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: butyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164238011
• PubChem CID: 2328257

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9028385
• LogD (pH = 7.4): 3.9028385
• Log P: 3.9028385
• Molar Refractivity: 118.5726 cm^3
• Polarizability: 45.770714 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds