2,2,4-trimethyl-1,2-dihydroquinolin-6-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

• ChemBase ID: 181909
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: C1(=CC(Nc2c1cc(OC(=O)/C=C/c1cc(c(cc1)OC)OC)cc2)(C)C)C
• Canonical SMILES: COc1cc(/C=C/C(=O)Oc2ccc3c(c2)C(=CC(N3)(C)C)C)ccc1OC
• InChI: InChI=1S/C23H25NO4/c1-15-14-23(2,3)24-19-9-8-17(13-18(15)19)28-22(25)11-7-16-6-10-20(26-4)21(12-16)27-5/h6-14,24H,1-5H3/b11-7+
• InChIKey: XSWGAVKXYLRQTA-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethyl-1,2-dihydroquinolin-6-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
• IUPAC Traditional name: 2,2,4-trimethyl-1H-quinolin-6-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

Database IDs

• PubChem SID: 164237819
• PubChem CID: 993945

CALCULATED PROPERTIES

• Acid pKa: 19.282139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6692367
• LogD (pH = 7.4): 4.6881504
• Log P: 4.688397
• Molar Refractivity: 112.939 cm^3
• Polarizability: 42.346817 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds