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

C74H73F9N6O12 — CID 158055827

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

(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide (PubChem CID 158055827) has the molecular formula C74H73F9N6O12 and a molecular weight of 1409.41 g/mol. Its IUPAC name is (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(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-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
• PubChem CID: 158055827
• Molecular Formula: C74H73F9N6O12
• Molecular Weight: 1409.41 g/mol
• Exact Mass: 1408.51
• IUPAC Name: (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
• SMILES: CCC1(CC)C/C(=C\C(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)c2ccc(C(F)(F)F)cc2O1.CCC1(CC)C/C(=C\C(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)c2ccc(C(F)(F)F)cc2O1.CCC1(CC)C/C(=C\C(=O)Nc2ccc3c(c2)NC(=O)CO3)c2ccc(C(F)(F)F)cc2O1
• InChI: InChI=1S/2C25H25F3N2O4.C24H23F3N2O4/c1-4-24(5-2)13-15(18-8-6-16(25(26,27)28)11-21(18)34-24)10-22(31)29-17-7-9-20-19(12-17)30(3)23(32)14-33-20;1-4-24(5-2)13-15(18-8-6-16(25(26,27)28)11-21(18)34-24)10-22(31)29-17-7-9-20-19(12-17)30-23(32)14(3)33-20;1-3-23(4-2)12-14(17-7-5-15(24(25,26)27)10-20(17)33-23)9-21(30)28-16-6-8-19-18(11-16)29-22(31)13-32-19/h6-12H,4-5,13-14H2,1-3H3,(H,29,31);6-12,14H,4-5,13H2,1-3H3,(H,29,31)(H,30,32);5-11H,3-4,12-13H2,1-2H3,(H,28,30)(H,29,31)/b2*15-10+;14-9+
• InChIKey: FKARQWRCQUBUKA-KAWXJZFKSA-N
• XLogP: 16.61
• TPSA: 221.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.41
LogP ≤ 5	16.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(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-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide (CID 158055827) is (2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(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-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(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-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide is CCC1(CC)C/C(=C\C(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)c2ccc(C(F)(F)F)cc2O1.CCC1(CC)C/C(=C\C(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)c2ccc(C(F)(F)F)cc2O1.CCC1(CC)C/C(=C\C(=O)Nc2ccc3c(c2)NC(=O)CO3)c2ccc(C(F)(F)F)cc2O1.

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

The InChIKey is FKARQWRCQUBUKA-KAWXJZFKSA-N. The full InChI is InChI=1S/2C25H25F3N2O4.C24H23F3N2O4/c1-4-24(5-2)13-15(18-8-6-16(25(26,27)28)11-21(18)34-24)10-22(31)29-17-7-9-20-19(12-17)30(3)23(32)14-33-20;1-4-24(5-2)13-15(18-8-6-16(25(26,27)28)11-21(18)34-24)10-22(31)29-17-7-9-20-19(12-17)30-23(32)14(3)33-20;1-3-23(4-2)12-14(17-7-5-15(24(25,26)27)10-20(17)33-23)9-21(30)28-16-6-8-19-18(11-16)29-22(31)13-32-19/h6-12H,4-5,13-14H2,1-3H3,(H,29,31);6-12,14H,4-5,13H2,1-3H3,(H,29,31)(H,30,32);5-11H,3-4,12-13H2,1-2H3,(H,28,30)(H,29,31)/b2*15-10+;14-9+.

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

(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide has a molecular weight of 1409.41 g/mol, XLogP of 16.61, 12 rotatable bonds, 5 hydrogen bond donors, and 12 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-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide;(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide is sourced from PubChem (CID 158055827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).