(2E)-3-[formyl-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)hydrazinylidene]-3-oxopropanoic acid

C24H21F3N4O6 — CID 144841844

About (2E)-3-[formyl-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)hydrazinylidene]-3-oxopropanoic acid

(2E)-3-[formyl-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)hydrazinylidene]-3-oxopropanoic acid (PubChem CID 144841844) has the molecular formula C24H21F3N4O6 and a molecular weight of 518.45 g/mol. Its IUPAC name is (2E)-3-[formyl-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)hydrazinylidene]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: (2E)-3-[formyl-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)hydrazinylidene]-3-oxopropanoic acid
• PubChem CID: 144841844
• Molecular Formula: C24H21F3N4O6
• Molecular Weight: 518.45 g/mol
• Exact Mass: 518.14
• IUPAC Name: (2E)-3-[formyl-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)hydrazinylidene]-3-oxopropanoic acid
• SMILES: CN(/N=C(/C(=O)O)C(=O)N(C=O)C1CCCc2c1cccc2C(F)(F)F)c1ccc2c(c1)oc(=O)n2C
• InChI: InChI=1S/C24H21F3N4O6/c1-29-18-10-9-13(11-19(18)37-23(29)36)30(2)28-20(22(34)35)21(33)31(12-32)17-8-4-5-14-15(17)6-3-7-16(14)24(25,26)27/h3,6-7,9-12,17H,4-5,8H2,1-2H3,(H,34,35)/b28-20+
• InChIKey: DIAHDIRBATUYKD-VFCFBJKWSA-N
• XLogP: 3.09
• TPSA: 125.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.45
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-[formyl-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)hydrazinylidene]-3-oxopropanoic acid?

The IUPAC name of (2E)-3-[formyl-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)hydrazinylidene]-3-oxopropanoic acid (CID 144841844) is (2E)-3-[formyl-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)hydrazinylidene]-3-oxopropanoic acid.

What is the SMILES notation for (2E)-3-[formyl-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)hydrazinylidene]-3-oxopropanoic acid?

The canonical SMILES for (2E)-3-[formyl-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)hydrazinylidene]-3-oxopropanoic acid is CN(/N=C(/C(=O)O)C(=O)N(C=O)C1CCCc2c1cccc2C(F)(F)F)c1ccc2c(c1)oc(=O)n2C.

What is the InChIKey of (2E)-3-[formyl-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)hydrazinylidene]-3-oxopropanoic acid?

The InChIKey is DIAHDIRBATUYKD-VFCFBJKWSA-N. The full InChI is InChI=1S/C24H21F3N4O6/c1-29-18-10-9-13(11-19(18)37-23(29)36)30(2)28-20(22(34)35)21(33)31(12-32)17-8-4-5-14-15(17)6-3-7-16(14)24(25,26)27/h3,6-7,9-12,17H,4-5,8H2,1-2H3,(H,34,35)/b28-20+.

What are the key properties of (2E)-3-[formyl-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)hydrazinylidene]-3-oxopropanoic acid?

(2E)-3-[formyl-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)hydrazinylidene]-3-oxopropanoic acid has a molecular weight of 518.45 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-[formyl-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)hydrazinylidene]-3-oxopropanoic acid is sourced from PubChem (CID 144841844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).