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

C27H29F3N2O5 — CID 59150146

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

(2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide (PubChem CID 59150146) has the molecular formula C27H29F3N2O5 and a molecular weight of 518.53 g/mol. Its IUPAC name is (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide.

Molecular Properties

• Compound Name: (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide
• PubChem CID: 59150146
• Molecular Formula: C27H29F3N2O5
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.20
• IUPAC Name: (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide
• SMILES: CCN1C(=O)CCc2c(NC(=O)/C=C3\CC(COC)(COC)Oc4cc(C(F)(F)F)ccc43)cccc21
• InChI: InChI=1S/C27H29F3N2O5/c1-4-32-22-7-5-6-21(20(22)10-11-25(32)34)31-24(33)12-17-14-26(15-35-2,16-36-3)37-23-13-18(27(28,29)30)8-9-19(17)23/h5-9,12-13H,4,10-11,14-16H2,1-3H3,(H,31,33)/b17-12+
• InChIKey: DIUXRWSONPFDHB-SFQUDFHCSA-N
• XLogP: 4.84
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	4.84
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 (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide?

The IUPAC name of (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide (CID 59150146) is (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide.

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

The canonical SMILES for (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide is CCN1C(=O)CCc2c(NC(=O)/C=C3\CC(COC)(COC)Oc4cc(C(F)(F)F)ccc43)cccc21.

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

The InChIKey is DIUXRWSONPFDHB-SFQUDFHCSA-N. The full InChI is InChI=1S/C27H29F3N2O5/c1-4-32-22-7-5-6-21(20(22)10-11-25(32)34)31-24(33)12-17-14-26(15-35-2,16-36-3)37-23-13-18(27(28,29)30)8-9-19(17)23/h5-9,12-13H,4,10-11,14-16H2,1-3H3,(H,31,33)/b17-12+.

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

(2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide has a molecular weight of 518.53 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(1-ethyl-2-oxo-3,4-dihydroquinolin-5-yl)acetamide is sourced from PubChem (CID 59150146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).