2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)acetamide

C26H29F3N2O5 — CID 68711163

About 2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)acetamide

2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)acetamide (PubChem CID 68711163) has the molecular formula C26H29F3N2O5 and a molecular weight of 506.52 g/mol. Its IUPAC name is 2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)acetamide
• PubChem CID: 68711163
• Molecular Formula: C26H29F3N2O5
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.20
• IUPAC Name: 2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)acetamide
• SMILES: CCN1CCOc2ccc(NC(=O)C=C3CC(COC)(COC)Oc4cc(C(F)(F)F)ccc43)cc21
• InChI: InChI=1S/C26H29F3N2O5/c1-4-31-9-10-35-22-8-6-19(13-21(22)31)30-24(32)11-17-14-25(15-33-2,16-34-3)36-23-12-18(26(27,28)29)5-7-20(17)23/h5-8,11-13H,4,9-10,14-16H2,1-3H3,(H,30,32)
• InChIKey: AAMQUUXCUNFQJF-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)acetamide?

The IUPAC name of 2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)acetamide (CID 68711163) is 2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)acetamide.

What is the SMILES notation for 2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)acetamide?

The canonical SMILES for 2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)acetamide is CCN1CCOc2ccc(NC(=O)C=C3CC(COC)(COC)Oc4cc(C(F)(F)F)ccc43)cc21.

What is the InChIKey of 2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)acetamide?

The InChIKey is AAMQUUXCUNFQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O5/c1-4-31-9-10-35-22-8-6-19(13-21(22)31)30-24(32)11-17-14-25(15-33-2,16-34-3)36-23-12-18(26(27,28)29)5-7-20(17)23/h5-8,11-13H,4,9-10,14-16H2,1-3H3,(H,30,32).

What are the key properties of 2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)acetamide?

2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)acetamide has a molecular weight of 506.52 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)acetamide is sourced from PubChem (CID 68711163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).