methyl 4-[(E)-[methyl-[3-(trifluoromethyl)pyridine-4-carbonyl]hydrazinylidene]methyl]benzoate

C17H14F3N3O3 — CID 168907874

IUPACmethyl 4-[(E)-[methyl-[3-(trifluoromethyl)pyridine-4-carbonyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/N(C)C(=O)c2ccncc2C(F)(F)F)cc1
InChIInChI=1S/C17H14F3N3O3/c1-23(15(24)13-7-8-21-10-14(13)17(18,19)20)22-9-11-3-5-12(6-4-11)16(25)26-2/h3-10H,1-2H3/b22-9+
InChIKeyXYDJSRJYQKLQTH-LSFURLLWSA-N
MW365.31 g/mol
LogP2.99
Rot. Bonds4

About methyl 4-[(E)-[methyl-[3-(trifluoromethyl)pyridine-4-carbonyl]hydrazinylidene]methyl]benzoate

methyl 4-[(E)-[methyl-[3-(trifluoromethyl)pyridine-4-carbonyl]hydrazinylidene]methyl]benzoate (PubChem CID 168907874) has the molecular formula C17H14F3N3O3 and a molecular weight of 365.31 g/mol. Its IUPAC name is methyl 4-[(E)-[methyl-[3-(trifluoromethyl)pyridine-4-carbonyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[methyl-[3-(trifluoromethyl)pyridine-4-carbonyl]hydrazinylidene]methyl]benzoate
PubChem CID168907874
Molecular FormulaC17H14F3N3O3
Molecular Weight365.31 g/mol
Exact Mass365.10
IUPAC Namemethyl 4-[(E)-[methyl-[3-(trifluoromethyl)pyridine-4-carbonyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/N(C)C(=O)c2ccncc2C(F)(F)F)cc1
InChIInChI=1S/C17H14F3N3O3/c1-23(15(24)13-7-8-21-10-14(13)17(18,19)20)22-9-11-3-5-12(6-4-11)16(25)26-2/h3-10H,1-2H3/b22-9+
InChIKeyXYDJSRJYQKLQTH-LSFURLLWSA-N
XLogP2.99
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[methyl-[3-(trifluoromethyl)pyridine-4-carbonyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[methyl-[3-(trifluoromethyl)pyridine-4-carbonyl]hydrazinylidene]methyl]benzoate (CID 168907874) is methyl 4-[(E)-[methyl-[3-(trifluoromethyl)pyridine-4-carbonyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[methyl-[3-(trifluoromethyl)pyridine-4-carbonyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[methyl-[3-(trifluoromethyl)pyridine-4-carbonyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N/N(C)C(=O)c2ccncc2C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[(E)-[methyl-[3-(trifluoromethyl)pyridine-4-carbonyl]hydrazinylidene]methyl]benzoate?
The InChIKey is XYDJSRJYQKLQTH-LSFURLLWSA-N. The full InChI is InChI=1S/C17H14F3N3O3/c1-23(15(24)13-7-8-21-10-14(13)17(18,19)20)22-9-11-3-5-12(6-4-11)16(25)26-2/h3-10H,1-2H3/b22-9+.
What are the key properties of methyl 4-[(E)-[methyl-[3-(trifluoromethyl)pyridine-4-carbonyl]hydrazinylidene]methyl]benzoate?
methyl 4-[(E)-[methyl-[3-(trifluoromethyl)pyridine-4-carbonyl]hydrazinylidene]methyl]benzoate has a molecular weight of 365.31 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[methyl-[3-(trifluoromethyl)pyridine-4-carbonyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 168907874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).