methyl 4-[(E)-[(4-chloro-2-fluorobenzoyl)hydrazinylidene]methyl]-3-fluorobenzoate

C16H11ClF2N2O3 — CID 168908036

IUPACmethyl 4-[(E)-[(4-chloro-2-fluorobenzoyl)hydrazinylidene]methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(/C=N/NC(=O)c2ccc(Cl)cc2F)c(F)c1
InChIInChI=1S/C16H11ClF2N2O3/c1-24-16(23)9-2-3-10(13(18)6-9)8-20-21-15(22)12-5-4-11(17)7-14(12)19/h2-8H,1H3,(H,21,22)/b20-8+
InChIKeyASBYXXGUYCOWMS-DNTJNYDQSA-N
MW352.72 g/mol
LogP3.17
Rot. Bonds4

About methyl 4-[(E)-[(4-chloro-2-fluorobenzoyl)hydrazinylidene]methyl]-3-fluorobenzoate

methyl 4-[(E)-[(4-chloro-2-fluorobenzoyl)hydrazinylidene]methyl]-3-fluorobenzoate (PubChem CID 168908036) has the molecular formula C16H11ClF2N2O3 and a molecular weight of 352.72 g/mol. Its IUPAC name is methyl 4-[(E)-[(4-chloro-2-fluorobenzoyl)hydrazinylidene]methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[(4-chloro-2-fluorobenzoyl)hydrazinylidene]methyl]-3-fluorobenzoate
PubChem CID168908036
Molecular FormulaC16H11ClF2N2O3
Molecular Weight352.72 g/mol
Exact Mass352.04
IUPAC Namemethyl 4-[(E)-[(4-chloro-2-fluorobenzoyl)hydrazinylidene]methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(/C=N/NC(=O)c2ccc(Cl)cc2F)c(F)c1
InChIInChI=1S/C16H11ClF2N2O3/c1-24-16(23)9-2-3-10(13(18)6-9)8-20-21-15(22)12-5-4-11(17)7-14(12)19/h2-8H,1H3,(H,21,22)/b20-8+
InChIKeyASBYXXGUYCOWMS-DNTJNYDQSA-N
XLogP3.17
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.72
LogP ≤ 53.17
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 3-fluoro-4-[(E)-[(2-fluoro-3-methylbenzoyl)hydrazinylidene]methyl]benzoate
CID 168908057
methyl 4-[[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]benzoate
CID 3281330
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-2-fluorobenzamide
CID 6299939
dimethyl 5-[(4-chloro-2-fluorobenzoyl)amino]benzene-1,3-dicarboxylate
CID 26586202
4-chloro-N-[(Z)-(2-fluorophenyl)methylideneamino]-2-hydroxybenzamide
CID 5405746
methyl 4-[(E)-[(2,4-difluorobenzoyl)-methylhydrazinylidene]methyl]-3-fluorobenzoate
CID 168907917
4-chloro-2-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53227913
1-N,4-N-bis[(E)-(2,4-dichlorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 6894297
tert-butyl 4-[(carbamoylhydrazinylidene)methyl]-3-fluorobenzoate
CID 168533667
methyl 2-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]benzoate
CID 9231447
4-chloro-N-[(4-hydroxy-2-methoxyphenyl)methylideneamino]benzamide
CID 691020
5-chloro-N-[(E)-(2,4-dimethoxy-3-methylphenyl)methylideneamino]-2-methoxybenzamide
CID 45109213

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[(4-chloro-2-fluorobenzoyl)hydrazinylidene]methyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[(E)-[(4-chloro-2-fluorobenzoyl)hydrazinylidene]methyl]-3-fluorobenzoate (CID 168908036) is methyl 4-[(E)-[(4-chloro-2-fluorobenzoyl)hydrazinylidene]methyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[(E)-[(4-chloro-2-fluorobenzoyl)hydrazinylidene]methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[(E)-[(4-chloro-2-fluorobenzoyl)hydrazinylidene]methyl]-3-fluorobenzoate is COC(=O)c1ccc(/C=N/NC(=O)c2ccc(Cl)cc2F)c(F)c1.
What is the InChIKey of methyl 4-[(E)-[(4-chloro-2-fluorobenzoyl)hydrazinylidene]methyl]-3-fluorobenzoate?
The InChIKey is ASBYXXGUYCOWMS-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H11ClF2N2O3/c1-24-16(23)9-2-3-10(13(18)6-9)8-20-21-15(22)12-5-4-11(17)7-14(12)19/h2-8H,1H3,(H,21,22)/b20-8+.
What are the key properties of methyl 4-[(E)-[(4-chloro-2-fluorobenzoyl)hydrazinylidene]methyl]-3-fluorobenzoate?
methyl 4-[(E)-[(4-chloro-2-fluorobenzoyl)hydrazinylidene]methyl]-3-fluorobenzoate has a molecular weight of 352.72 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[(4-chloro-2-fluorobenzoyl)hydrazinylidene]methyl]-3-fluorobenzoate is sourced from PubChem (CID 168908036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).