methyl 4-[(E)-[[2-chloro-5-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]benzoate

C17H12ClF3N2O3 — CID 170440273

IUPACmethyl 4-[(E)-[[2-chloro-5-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/NC(=O)c2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C17H12ClF3N2O3/c1-26-16(25)11-4-2-10(3-5-11)9-22-23-15(24)13-8-12(17(19,20)21)6-7-14(13)18/h2-9H,1H3,(H,23,24)/b22-9+
InChIKeyDVSLCNOFGPPSCW-LSFURLLWSA-N
MW384.74 g/mol
LogP3.91
Rot. Bonds4

About methyl 4-[(E)-[[2-chloro-5-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]benzoate

methyl 4-[(E)-[[2-chloro-5-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]benzoate (PubChem CID 170440273) has the molecular formula C17H12ClF3N2O3 and a molecular weight of 384.74 g/mol. Its IUPAC name is methyl 4-[(E)-[[2-chloro-5-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[[2-chloro-5-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]benzoate
PubChem CID170440273
Molecular FormulaC17H12ClF3N2O3
Molecular Weight384.74 g/mol
Exact Mass384.05
IUPAC Namemethyl 4-[(E)-[[2-chloro-5-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/NC(=O)c2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C17H12ClF3N2O3/c1-26-16(25)11-4-2-10(3-5-11)9-22-23-15(24)13-8-12(17(19,20)21)6-7-14(13)18/h2-9H,1H3,(H,23,24)/b22-9+
InChIKeyDVSLCNOFGPPSCW-LSFURLLWSA-N
XLogP3.91
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.74
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

methyl 4-[[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]benzoate
CID 3281330
methyl 4-[(Z)-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]benzoate
CID 28589850
methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 54787072
methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate
CID 4090499
methyl 4-[(Z)-[(2,5-dimethylfuran-3-carbonyl)hydrazinylidene]methyl]benzoate
CID 5402097
methyl 4-[[(2-methoxybenzoyl)hydrazinylidene]methyl]benzoate
CID 3669406
methyl 4-[(Z)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]benzoate
CID 8001515
4-chloro-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 5134541
4-bromo-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 7768186
methyl 4-[[4-[(E)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoate
CID 6904471
2,4-dihydroxy-N-[[4-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 869882
methyl 4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]benzoate
CID 3753828

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[[2-chloro-5-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[[2-chloro-5-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]benzoate (CID 170440273) is methyl 4-[(E)-[[2-chloro-5-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[[2-chloro-5-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[[2-chloro-5-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N/NC(=O)c2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of methyl 4-[(E)-[[2-chloro-5-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]benzoate?
The InChIKey is DVSLCNOFGPPSCW-LSFURLLWSA-N. The full InChI is InChI=1S/C17H12ClF3N2O3/c1-26-16(25)11-4-2-10(3-5-11)9-22-23-15(24)13-8-12(17(19,20)21)6-7-14(13)18/h2-9H,1H3,(H,23,24)/b22-9+.
What are the key properties of methyl 4-[(E)-[[2-chloro-5-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]benzoate?
methyl 4-[(E)-[[2-chloro-5-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]benzoate has a molecular weight of 384.74 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[[2-chloro-5-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 170440273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).