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

C30H27F3N2O4 — CID 87599076

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

(2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-propoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 87599076) has the molecular formula C30H27F3N2O4 and a molecular weight of 536.55 g/mol. Its IUPAC name is (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-propoxyphenyl)-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-propoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• PubChem CID: 87599076
• Molecular Formula: C30H27F3N2O4
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.19
• IUPAC Name: (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-propoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• SMILES: CCCOc1ccc(/C(=C/C=C/C(=O)Nc2cccc3c2CC(O)C(=O)N3)c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C30H27F3N2O4/c1-2-17-39-22-15-11-20(12-16-22)23(19-9-13-21(14-10-19)30(31,32)33)5-3-8-28(37)34-25-6-4-7-26-24(25)18-27(36)29(38)35-26/h3-16,27,36H,2,17-18H2,1H3,(H,34,37)(H,35,38)/b8-3+,23-5+
• InChIKey: FVEYIMJAOUTXMR-YQKDECFUSA-N
• XLogP: 5.98
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	5.98
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)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-propoxyphenyl)-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-propoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 87599076) is (2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-propoxyphenyl)-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-propoxyphenyl)-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-propoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is CCCOc1ccc(/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-propoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The InChIKey is FVEYIMJAOUTXMR-YQKDECFUSA-N. The full InChI is InChI=1S/C30H27F3N2O4/c1-2-17-39-22-15-11-20(12-16-22)23(19-9-13-21(14-10-19)30(31,32)33)5-3-8-28(37)34-25-6-4-7-26-24(25)18-27(36)29(38)35-26/h3-16,27,36H,2,17-18H2,1H3,(H,34,37)(H,35,38)/b8-3+,23-5+.

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

(2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-propoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 536.55 g/mol, XLogP of 5.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 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-propoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 87599076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).