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

C26H29F3N2O6 — CID 68710201

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

2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide (PubChem CID 68710201) has the molecular formula C26H29F3N2O6 and a molecular weight of 522.52 g/mol. Its IUPAC name is 2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide
• PubChem CID: 68710201
• Molecular Formula: C26H29F3N2O6
• Molecular Weight: 522.52 g/mol
• Exact Mass: 522.20
• IUPAC Name: 2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide
• SMILES: COCC1(COC)CC(=CC(=O)Nc2cccc3c2OCCN3CCO)c2ccc(C(F)(F)F)cc2O1
• InChI: InChI=1S/C26H29F3N2O6/c1-34-15-25(16-35-2)14-17(19-7-6-18(26(27,28)29)13-22(19)37-25)12-23(33)30-20-4-3-5-21-24(20)36-11-9-31(21)8-10-32/h3-7,12-13,32H,8-11,14-16H2,1-2H3,(H,30,33)
• InChIKey: WAHFESTZCPJSOB-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 89.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.52
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide?

The IUPAC name of 2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide (CID 68710201) is 2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide.

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

The canonical SMILES for 2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide is COCC1(COC)CC(=CC(=O)Nc2cccc3c2OCCN3CCO)c2ccc(C(F)(F)F)cc2O1.

What is the InChIKey of 2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide?

The InChIKey is WAHFESTZCPJSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O6/c1-34-15-25(16-35-2)14-17(19-7-6-18(26(27,28)29)13-22(19)37-25)12-23(33)30-20-4-3-5-21-24(20)36-11-9-31(21)8-10-32/h3-7,12-13,32H,8-11,14-16H2,1-2H3,(H,30,33).

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

2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide has a molecular weight of 522.52 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazin-8-yl]acetamide is sourced from PubChem (CID 68710201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).