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

C30H27F3N2O5 — CID 87598861

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

(2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(2-methoxyethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 87598861) has the molecular formula C30H27F3N2O5 and a molecular weight of 552.55 g/mol. Its IUPAC name is (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(2-methoxyethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(2-methoxyethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• PubChem CID: 87598861
• Molecular Formula: C30H27F3N2O5
• Molecular Weight: 552.55 g/mol
• Exact Mass: 552.19
• IUPAC Name: (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(2-methoxyethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• SMILES: COCCOc1ccc(/C(=C/C=C/C(=O)Nc2cccc3c2CC(O)C(=O)N3)c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C30H27F3N2O5/c1-39-16-17-40-22-14-10-20(11-15-22)23(19-8-12-21(13-9-19)30(31,32)33)4-2-7-28(37)34-25-5-3-6-26-24(25)18-27(36)29(38)35-26/h2-15,27,36H,16-18H2,1H3,(H,34,37)(H,35,38)/b7-2+,23-4+
• InChIKey: JKQCCMMJBVMINI-YSLVIEOBSA-N
• XLogP: 5.21
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(2-methoxyethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The IUPAC name of (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(2-methoxyethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 87598861) is (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(2-methoxyethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

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

The canonical SMILES for (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(2-methoxyethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is COCCOc1ccc(/C(=C/C=C/C(=O)Nc2cccc3c2CC(O)C(=O)N3)c2ccc(C(F)(F)F)cc2)cc1.

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

The InChIKey is JKQCCMMJBVMINI-YSLVIEOBSA-N. The full InChI is InChI=1S/C30H27F3N2O5/c1-39-16-17-40-22-14-10-20(11-15-22)23(19-8-12-21(13-9-19)30(31,32)33)4-2-7-28(37)34-25-5-3-6-26-24(25)18-27(36)29(38)35-26/h2-15,27,36H,16-18H2,1H3,(H,34,37)(H,35,38)/b7-2+,23-4+.

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

(2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(2-methoxyethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 552.55 g/mol, XLogP of 5.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(2-methoxyethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 87598861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).