(2E,4E)-5-(4-ethoxyphenyl)-N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride

C29H28ClF3N2O3 — CID 87599974

About (2E,4E)-5-(4-ethoxyphenyl)-N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride

(2E,4E)-5-(4-ethoxyphenyl)-N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride (PubChem CID 87599974) has the molecular formula C29H28ClF3N2O3 and a molecular weight of 545.00 g/mol. Its IUPAC name is (2E,4E)-5-(4-ethoxyphenyl)-N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride.

Molecular Properties

• Compound Name: (2E,4E)-5-(4-ethoxyphenyl)-N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride
• PubChem CID: 87599974
• Molecular Formula: C29H28ClF3N2O3
• Molecular Weight: 545.00 g/mol
• Exact Mass: 544.17
• IUPAC Name: (2E,4E)-5-(4-ethoxyphenyl)-N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride
• SMILES: CCOc1ccc(/C(=C/C=C/C(=O)Nc2cccc3c2CC(O)CN3)c2ccc(C(F)(F)F)cc2)cc1.Cl
• InChI: InChI=1S/C29H27F3N2O3.ClH/c1-2-37-23-15-11-20(12-16-23)24(19-9-13-21(14-10-19)29(30,31)32)5-3-8-28(36)34-27-7-4-6-26-25(27)17-22(35)18-33-26;/h3-16,22,33,35H,2,17-18H2,1H3,(H,34,36);1H/b8-3+,24-5+
• InChIKey: KIKNWYGOAPUVDA-FPIBCJTISA-N
• XLogP: 6.48
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.00
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(4-ethoxyphenyl)-N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride?

The IUPAC name of (2E,4E)-5-(4-ethoxyphenyl)-N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride (CID 87599974) is (2E,4E)-5-(4-ethoxyphenyl)-N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride.

What is the SMILES notation for (2E,4E)-5-(4-ethoxyphenyl)-N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride?

The canonical SMILES for (2E,4E)-5-(4-ethoxyphenyl)-N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride is CCOc1ccc(/C(=C/C=C/C(=O)Nc2cccc3c2CC(O)CN3)c2ccc(C(F)(F)F)cc2)cc1.Cl.

What is the InChIKey of (2E,4E)-5-(4-ethoxyphenyl)-N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride?

The InChIKey is KIKNWYGOAPUVDA-FPIBCJTISA-N. The full InChI is InChI=1S/C29H27F3N2O3.ClH/c1-2-37-23-15-11-20(12-16-23)24(19-9-13-21(14-10-19)29(30,31)32)5-3-8-28(36)34-27-7-4-6-26-25(27)17-22(35)18-33-26;/h3-16,22,33,35H,2,17-18H2,1H3,(H,34,36);1H/b8-3+,24-5+;.

What are the key properties of (2E,4E)-5-(4-ethoxyphenyl)-N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride?

(2E,4E)-5-(4-ethoxyphenyl)-N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride has a molecular weight of 545.00 g/mol, XLogP of 6.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-5-(4-ethoxyphenyl)-N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride is sourced from PubChem (CID 87599974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).