1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-3-hydroxy-3-methylbutan-2-yl benzoate

• ChemBase ID: 192059
• Molecular Formular: C25H25NO7
• Molecular Mass: 451.4685
• Monoisotopic Mass: 451.16310215
• SMILES: c12nc3c(c(c1ccc(c2OC)OCC(OC(=O)c1ccccc1)C(O)(C)C)OC)cco3
• Canonical SMILES: COc1c(OCC(C(O)(C)C)OC(=O)c2ccccc2)ccc2c1nc1occc1c2OC
• InChI: InChI=1S/C25H25NO7/c1-25(2,28)19(33-24(27)15-8-6-5-7-9-15)14-32-18-11-10-16-20(22(18)30-4)26-23-17(12-13-31-23)21(16)29-3/h5-13,19,28H,14H2,1-4H3
• InChIKey: YTGMVHUQLMKODT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-3-hydroxy-3-methylbutan-2-yl benzoate
• IUPAC Traditional name: 1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-3-hydroxy-3-methylbutan-2-yl benzoate

Database IDs

• PubChem SID: 164247969
• PubChem CID: 3792778

CALCULATED PROPERTIES

• Acid pKa: 14.226848
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.0564113
• LogD (pH = 7.4): 4.0564857
• Log P: 4.0564866
• Molar Refractivity: 119.2964 cm^3
• Polarizability: 48.377247 Å^3
• Polar Surface Area: 100.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds