(2E)-1-[2-methyl-4-(phenylamino)-1,2,3,4-tetrahydroquinolin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 192170
• Molecular Formular: C28H30N2O4
• Molecular Mass: 458.5488
• Monoisotopic Mass: 458.22055745
• SMILES: N1(c2c(C(CC1C)Nc1ccccc1)cccc2)C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)N2C(C)CC(c3c2cccc3)Nc2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C28H30N2O4/c1-19-16-23(29-21-10-6-5-7-11-21)22-12-8-9-13-24(22)30(19)27(31)15-14-20-17-25(32-2)28(34-4)26(18-20)33-3/h5-15,17-19,23,29H,16H2,1-4H3/b15-14+
• InChIKey: XJFHUTJCTVYBPI-CCEZHUSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[2-methyl-4-(phenylamino)-1,2,3,4-tetrahydroquinolin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[2-methyl-4-(phenylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164248080
• PubChem CID: 5736738

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5168943
• LogD (pH = 7.4): 4.523385
• Log P: 4.5234685
• Molar Refractivity: 135.6345 cm^3
• Polarizability: 51.401585 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds