(2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide

C26H29F3N2O5 — CID 59150028

About (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide

(2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide (PubChem CID 59150028) has the molecular formula C26H29F3N2O5 and a molecular weight of 506.52 g/mol. Its IUPAC name is (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide.

Molecular Properties

• Compound Name: (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide
• PubChem CID: 59150028
• Molecular Formula: C26H29F3N2O5
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.20
• IUPAC Name: (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide
• SMILES: CCN1CCOc2c(NC(=O)/C=C3\CC(COC)(COC)Oc4cc(C(F)(F)F)ccc43)cccc21
• InChI: InChI=1S/C26H29F3N2O5/c1-4-31-10-11-35-24-20(6-5-7-21(24)31)30-23(32)12-17-14-25(15-33-2,16-34-3)36-22-13-18(26(27,28)29)8-9-19(17)22/h5-9,12-13H,4,10-11,14-16H2,1-3H3,(H,30,32)/b17-12+
• InChIKey: GNJIGBYWNBIHRA-SFQUDFHCSA-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 (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide?

The IUPAC name of (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide (CID 59150028) is (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide.

What is the SMILES notation for (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide?

The canonical SMILES for (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide is CCN1CCOc2c(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-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide?

The InChIKey is GNJIGBYWNBIHRA-SFQUDFHCSA-N. The full InChI is InChI=1S/C26H29F3N2O5/c1-4-31-10-11-35-24-20(6-5-7-21(24)31)30-23(32)12-17-14-25(15-33-2,16-34-3)36-22-13-18(26(27,28)29)8-9-19(17)22/h5-9,12-13H,4,10-11,14-16H2,1-3H3,(H,30,32)/b17-12+.

What are the key properties of (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide?

(2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-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 (2E)-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)acetamide is sourced from PubChem (CID 59150028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).