2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide

C27H29F3N2O3 — CID 72541163

About 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide

2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide (PubChem CID 72541163) has the molecular formula C27H29F3N2O3 and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide
• PubChem CID: 72541163
• Molecular Formula: C27H29F3N2O3
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.21
• IUPAC Name: 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide
• SMILES: CCN1C(=O)CCc2c(NC(=O)C=C3CC(CC)(CC)Oc4cc(C(F)(F)F)ccc43)cccc21
• InChI: InChI=1S/C27H29F3N2O3/c1-4-26(5-2)16-17(19-11-10-18(27(28,29)30)15-23(19)35-26)14-24(33)31-21-8-7-9-22-20(21)12-13-25(34)32(22)6-3/h7-11,14-15H,4-6,12-13,16H2,1-3H3,(H,31,33)
• InChIKey: ZGPPNPGZKQVECY-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide?

The IUPAC name of 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide (CID 72541163) is 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide.

What is the SMILES notation for 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide?

The canonical SMILES for 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide is CCN1C(=O)CCc2c(NC(=O)C=C3CC(CC)(CC)Oc4cc(C(F)(F)F)ccc43)cccc21.

What is the InChIKey of 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide?

The InChIKey is ZGPPNPGZKQVECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O3/c1-4-26(5-2)16-17(19-11-10-18(27(28,29)30)15-23(19)35-26)14-24(33)31-21-8-7-9-22-20(21)12-13-25(34)32(22)6-3/h7-11,14-15H,4-6,12-13,16H2,1-3H3,(H,31,33).

What are the key properties of 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide?

2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide has a molecular weight of 486.53 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide is sourced from PubChem (CID 72541163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).