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

C26H27F3N2O5 — CID 72541285

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

2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide (PubChem CID 72541285) has the molecular formula C26H27F3N2O5 and a molecular weight of 504.51 g/mol. Its IUPAC name is 2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide
• PubChem CID: 72541285
• Molecular Formula: C26H27F3N2O5
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.19
• IUPAC Name: 2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide
• SMILES: COCC1(COC)CC(=CC(=O)Nc2cccc3c2CCC(=O)N3C)c2ccc(C(F)(F)F)cc2O1
• InChI: InChI=1S/C26H27F3N2O5/c1-31-21-6-4-5-20(19(21)9-10-24(31)33)30-23(32)11-16-13-25(14-34-2,15-35-3)36-22-12-17(26(27,28)29)7-8-18(16)22/h4-8,11-12H,9-10,13-15H2,1-3H3,(H,30,32)
• InChIKey: HWIPBSYGODHMIY-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide?

The IUPAC name of 2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide (CID 72541285) is 2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide.

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

The canonical SMILES for 2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide is COCC1(COC)CC(=CC(=O)Nc2cccc3c2CCC(=O)N3C)c2ccc(C(F)(F)F)cc2O1.

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

The InChIKey is HWIPBSYGODHMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O5/c1-31-21-6-4-5-20(19(21)9-10-24(31)33)30-23(32)11-16-13-25(14-34-2,15-35-3)36-22-12-17(26(27,28)29)7-8-18(16)22/h4-8,11-12H,9-10,13-15H2,1-3H3,(H,30,32).

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

2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide has a molecular weight of 504.51 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide is sourced from PubChem (CID 72541285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).