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

C26H27F3N2O5 — CID 72541297

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

2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-8-yl]acetamide (PubChem CID 72541297) has the molecular formula C26H27F3N2O5 and a molecular weight of 504.51 g/mol. Its IUPAC name is 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-8-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-8-yl]acetamide
• PubChem CID: 72541297
• Molecular Formula: C26H27F3N2O5
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.19
• IUPAC Name: 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-8-yl]acetamide
• SMILES: CCC1(CC)CC(=CC(=O)Nc2cccc3c2OCC(=O)N3CCO)c2ccc(C(F)(F)F)cc2O1
• InChI: InChI=1S/C26H27F3N2O5/c1-3-25(4-2)14-16(18-9-8-17(26(27,28)29)13-21(18)36-25)12-22(33)30-19-6-5-7-20-24(19)35-15-23(34)31(20)10-11-32/h5-9,12-13,32H,3-4,10-11,14-15H2,1-2H3,(H,30,33)
• InChIKey: QHKLMLPKEAWSIP-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• 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	4.79
H-Bond Donors ≤ 5	2
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-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-8-yl]acetamide?

The IUPAC name of 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-8-yl]acetamide (CID 72541297) is 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-8-yl]acetamide.

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

The canonical SMILES for 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-8-yl]acetamide is CCC1(CC)CC(=CC(=O)Nc2cccc3c2OCC(=O)N3CCO)c2ccc(C(F)(F)F)cc2O1.

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

The InChIKey is QHKLMLPKEAWSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O5/c1-3-25(4-2)14-16(18-9-8-17(26(27,28)29)13-21(18)36-25)12-22(33)30-19-6-5-7-20-24(19)35-15-23(34)31(20)10-11-32/h5-9,12-13,32H,3-4,10-11,14-15H2,1-2H3,(H,30,33).

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

2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-8-yl]acetamide has a molecular weight of 504.51 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-8-yl]acetamide is sourced from PubChem (CID 72541297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).