(2E)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 193463
• Molecular Formular: C22H20ClNO5
• Molecular Mass: 413.8509
• Monoisotopic Mass: 413.10300043
• SMILES: n1c(c(/C=C/C(=O)c2cc(c(cc2)OC)OC)cc2c1cc(c(c2)OC)OC)Cl
• Canonical SMILES: COc1ccc(cc1OC)C(=O)/C=C/c1cc2cc(OC)c(cc2nc1Cl)OC
• InChI: InChI=1S/C22H20ClNO5/c1-26-18-8-6-13(10-19(18)27-2)17(25)7-5-14-9-15-11-20(28-3)21(29-4)12-16(15)24-22(14)23/h5-12H,1-4H3/b7-5+
• InChIKey: PKZBJQWTCHDPCK-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164249373
• PubChem CID: 5901275

CALCULATED PROPERTIES

• Acid pKa: 16.085276
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.241505
• LogD (pH = 7.4): 4.2415166
• Log P: 4.2415166
• Molar Refractivity: 112.5172 cm^3
• Polarizability: 43.941456 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds