(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-(2-hydroxyethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide

C26H27F3N2O5 — CID 45100664

About (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-(2-hydroxyethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide

(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-(2-hydroxyethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide (PubChem CID 45100664) has the molecular formula C26H27F3N2O5 and a molecular weight of 504.51 g/mol. Its IUPAC name is (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-(2-hydroxyethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide.

Molecular Properties

• Compound Name: (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-(2-hydroxyethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
• PubChem CID: 45100664
• Molecular Formula: C26H27F3N2O5
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.19
• IUPAC Name: (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-(2-hydroxyethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
• SMILES: CCC1(CC)C/C(=C\C(=O)Nc2ccc3c(c2)NC(=O)C(CCO)O3)c2ccc(C(F)(F)F)cc2O1
• InChI: InChI=1S/C26H27F3N2O5/c1-3-25(4-2)14-15(18-7-5-16(26(27,28)29)12-22(18)36-25)11-23(33)30-17-6-8-20-19(13-17)31-24(34)21(35-20)9-10-32/h5-8,11-13,21,32H,3-4,9-10,14H2,1-2H3,(H,30,33)(H,31,34)/b15-11+
• InChIKey: IYIVWPGKAIORKS-RVDMUPIBSA-N
• XLogP: 5.15
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
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-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-(2-hydroxyethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide?

The IUPAC name of (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-(2-hydroxyethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide (CID 45100664) is (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-(2-hydroxyethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide.

What is the SMILES notation for (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-(2-hydroxyethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide?

The canonical SMILES for (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-(2-hydroxyethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide is CCC1(CC)C/C(=C\C(=O)Nc2ccc3c(c2)NC(=O)C(CCO)O3)c2ccc(C(F)(F)F)cc2O1.

What is the InChIKey of (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-(2-hydroxyethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide?

The InChIKey is IYIVWPGKAIORKS-RVDMUPIBSA-N. The full InChI is InChI=1S/C26H27F3N2O5/c1-3-25(4-2)14-15(18-7-5-16(26(27,28)29)12-22(18)36-25)11-23(33)30-17-6-8-20-19(13-17)31-24(34)21(35-20)9-10-32/h5-8,11-13,21,32H,3-4,9-10,14H2,1-2H3,(H,30,33)(H,31,34)/b15-11+.

What are the key properties of (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-(2-hydroxyethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide?

(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-(2-hydroxyethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide has a molecular weight of 504.51 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-(2-hydroxyethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide is sourced from PubChem (CID 45100664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).