5-(4-ethoxyphenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethoxy)phenyl]penta-2,4-dienamide

C29H25F3N2O5 — CID 90847018

About 5-(4-ethoxyphenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethoxy)phenyl]penta-2,4-dienamide

5-(4-ethoxyphenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethoxy)phenyl]penta-2,4-dienamide (PubChem CID 90847018) has the molecular formula C29H25F3N2O5 and a molecular weight of 538.52 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethoxy)phenyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: 5-(4-ethoxyphenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethoxy)phenyl]penta-2,4-dienamide
• PubChem CID: 90847018
• Molecular Formula: C29H25F3N2O5
• Molecular Weight: 538.52 g/mol
• Exact Mass: 538.17
• IUPAC Name: 5-(4-ethoxyphenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethoxy)phenyl]penta-2,4-dienamide
• SMILES: CCOc1ccc(C(=CC=CC(=O)Nc2cccc3c2CC(O)C(=O)N3)c2ccc(OC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C29H25F3N2O5/c1-2-38-20-13-9-18(10-14-20)22(19-11-15-21(16-12-19)39-29(30,31)32)5-3-8-27(36)33-24-6-4-7-25-23(24)17-26(35)28(37)34-25/h3-16,26,35H,2,17H2,1H3,(H,33,36)(H,34,37)
• InChIKey: GTXQGECVBGQJEU-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.52
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 5-(4-ethoxyphenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethoxy)phenyl]penta-2,4-dienamide?

The IUPAC name of 5-(4-ethoxyphenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethoxy)phenyl]penta-2,4-dienamide (CID 90847018) is 5-(4-ethoxyphenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethoxy)phenyl]penta-2,4-dienamide.

What is the SMILES notation for 5-(4-ethoxyphenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethoxy)phenyl]penta-2,4-dienamide?

The canonical SMILES for 5-(4-ethoxyphenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethoxy)phenyl]penta-2,4-dienamide is CCOc1ccc(C(=CC=CC(=O)Nc2cccc3c2CC(O)C(=O)N3)c2ccc(OC(F)(F)F)cc2)cc1.

What is the InChIKey of 5-(4-ethoxyphenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethoxy)phenyl]penta-2,4-dienamide?

The InChIKey is GTXQGECVBGQJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O5/c1-2-38-20-13-9-18(10-14-20)22(19-11-15-21(16-12-19)39-29(30,31)32)5-3-8-27(36)33-24-6-4-7-25-23(24)17-26(35)28(37)34-25/h3-16,26,35H,2,17H2,1H3,(H,33,36)(H,34,37).

What are the key properties of 5-(4-ethoxyphenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethoxy)phenyl]penta-2,4-dienamide?

5-(4-ethoxyphenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethoxy)phenyl]penta-2,4-dienamide has a molecular weight of 538.52 g/mol, XLogP of 5.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-ethoxyphenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethoxy)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 90847018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).