(E)-[(6,7-dimethoxyisoquinolin-1-yl)(3,4-dimethoxyphenyl)methylidene]amino 2-fluorobenzoate

• ChemBase ID: 196223
• Molecular Formular: C27H23FN2O6
• Molecular Mass: 490.4797232
• Monoisotopic Mass: 490.15401469
• SMILES: C(=N\OC(=O)c1c(F)cccc1)(/c1c2cc(c(cc2ccn1)OC)OC)\c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)/C(=N\OC(=O)c1ccccc1F)/c1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C27H23FN2O6/c1-32-21-10-9-17(14-22(21)33-2)25(30-36-27(31)18-7-5-6-8-20(18)28)26-19-15-24(35-4)23(34-3)13-16(19)11-12-29-26/h5-15H,1-4H3/b30-25+
• InChIKey: XDLWKUXQNOBUEP-QCWLDUFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-[(6,7-dimethoxyisoquinolin-1-yl)(3,4-dimethoxyphenyl)methylidene]amino 2-fluorobenzoate
• IUPAC Traditional name: (E)-[(6,7-dimethoxyisoquinolin-1-yl)(3,4-dimethoxyphenyl)methylidene]amino 2-fluorobenzoate

Database IDs

• PubChem SID: 164252133
• PubChem CID: 5581175

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.305079
• LogD (pH = 7.4): 5.30877
• Log P: 5.3088174
• Molar Refractivity: 130.2677 cm^3
• Polarizability: 50.981686 Å^3
• Polar Surface Area: 88.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds