(2E)-3-(3,4-dimethoxyphenyl)-1-[2-methyl-4-(phenylamino)-1,2,3,4-tetrahydroquinolin-1-yl]prop-2-en-1-one

• ChemBase ID: 183057
• Molecular Formular: C27H28N2O3
• Molecular Mass: 428.52282
• Monoisotopic Mass: 428.20999277
• SMILES: N1(c2c(C(CC1C)Nc1ccccc1)cccc2)C(=O)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)N2C(C)CC(c3c2cccc3)Nc2ccccc2)ccc1OC
• InChI: InChI=1S/C27H28N2O3/c1-19-17-23(28-21-9-5-4-6-10-21)22-11-7-8-12-24(22)29(19)27(30)16-14-20-13-15-25(31-2)26(18-20)32-3/h4-16,18-19,23,28H,17H2,1-3H3/b16-14+
• InChIKey: SJNMKJOWLUSYHQ-JQIJEIRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethoxyphenyl)-1-[2-methyl-4-(phenylamino)-1,2,3,4-tetrahydroquinolin-1-yl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3,4-dimethoxyphenyl)-1-[2-methyl-4-(phenylamino)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one

Database IDs

• PubChem SID: 164238967
• PubChem CID: 5759628

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.674566
• LogD (pH = 7.4): 4.6810565
• Log P: 4.68114
• Molar Refractivity: 129.1713 cm^3
• Polarizability: 48.893517 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (6:1)
• Classification: Rare Derivatives of Natural Compounds