ethyl 3-[2,5-dimethyl-3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate

C23H21F3N4O4 — CID 126078666

About ethyl 3-[2,5-dimethyl-3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate

ethyl 3-[2,5-dimethyl-3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate (PubChem CID 126078666) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is ethyl 3-[2,5-dimethyl-3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[2,5-dimethyl-3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
• PubChem CID: 126078666
• Molecular Formula: C23H21F3N4O4
• Molecular Weight: 474.44 g/mol
• Exact Mass: 474.15
• IUPAC Name: ethyl 3-[2,5-dimethyl-3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
• SMILES: CCOC(=O)c1cccc(-n2c(C)cc(/C=N\Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2C)c1
• InChI: InChI=1S/C23H21F3N4O4/c1-4-34-22(31)16-6-5-7-19(11-16)29-14(2)10-17(15(29)3)13-27-28-20-9-8-18(23(24,25)26)12-21(20)30(32)33/h5-13,28H,4H2,1-3H3/b27-13-
• InChIKey: BOYAPDMHIVKAIM-WKIKZPBSSA-N
• XLogP: 5.64
• TPSA: 98.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.44
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,5-dimethyl-3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate?

The IUPAC name of ethyl 3-[2,5-dimethyl-3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate (CID 126078666) is ethyl 3-[2,5-dimethyl-3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate.

What is the SMILES notation for ethyl 3-[2,5-dimethyl-3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate?

The canonical SMILES for ethyl 3-[2,5-dimethyl-3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate is CCOC(=O)c1cccc(-n2c(C)cc(/C=N\Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2C)c1.

What is the InChIKey of ethyl 3-[2,5-dimethyl-3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate?

The InChIKey is BOYAPDMHIVKAIM-WKIKZPBSSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c1-4-34-22(31)16-6-5-7-19(11-16)29-14(2)10-17(15(29)3)13-27-28-20-9-8-18(23(24,25)26)12-21(20)30(32)33/h5-13,28H,4H2,1-3H3/b27-13-.

What are the key properties of ethyl 3-[2,5-dimethyl-3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate?

ethyl 3-[2,5-dimethyl-3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate has a molecular weight of 474.44 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2,5-dimethyl-3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 126078666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).