ethyl 2-chloro-4-fluoro-5-[2-(2-hydroxyiminocyclohexylidene)hydrazinyl]benzoate

C15H17ClFN3O3 — CID 139685372

IUPACethyl 2-chloro-4-fluoro-5-[2-(2-hydroxyiminocyclohexylidene)hydrazinyl]benzoate
SMILESCCOC(=O)c1cc(NN=C2CCCCC2=NO)c(F)cc1Cl
InChIInChI=1S/C15H17ClFN3O3/c1-2-23-15(21)9-7-14(11(17)8-10(9)16)19-18-12-5-3-4-6-13(12)20-22/h7-8,19,22H,2-6H2,1H3
InChIKeyDRTNBXZXYYMHNA-UHFFFAOYSA-N
MW341.77 g/mol
LogP3.83
Rot. Bonds4

About ethyl 2-chloro-4-fluoro-5-[2-(2-hydroxyiminocyclohexylidene)hydrazinyl]benzoate

ethyl 2-chloro-4-fluoro-5-[2-(2-hydroxyiminocyclohexylidene)hydrazinyl]benzoate (PubChem CID 139685372) has the molecular formula C15H17ClFN3O3 and a molecular weight of 341.77 g/mol. Its IUPAC name is ethyl 2-chloro-4-fluoro-5-[2-(2-hydroxyiminocyclohexylidene)hydrazinyl]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-fluoro-5-[2-(2-hydroxyiminocyclohexylidene)hydrazinyl]benzoate
PubChem CID139685372
Molecular FormulaC15H17ClFN3O3
Molecular Weight341.77 g/mol
Exact Mass341.09
IUPAC Nameethyl 2-chloro-4-fluoro-5-[2-(2-hydroxyiminocyclohexylidene)hydrazinyl]benzoate
SMILESCCOC(=O)c1cc(NN=C2CCCCC2=NO)c(F)cc1Cl
InChIInChI=1S/C15H17ClFN3O3/c1-2-23-15(21)9-7-14(11(17)8-10(9)16)19-18-12-5-3-4-6-13(12)20-22/h7-8,19,22H,2-6H2,1H3
InChIKeyDRTNBXZXYYMHNA-UHFFFAOYSA-N
XLogP3.83
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.77
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethoxycarbonyl 2-chloro-4-fluoro-5-hydrazinylbenzoate
CID 174346353
ethyl 1-[(4-chloro-5-ethoxycarbonyl-2-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylate
CID 15589898
dimethyl (E)-2-(4-chloro-5-ethoxycarbonyl-2-fluoroanilino)but-2-enedioate
CID 168570203
ethyl 2-chloro-4-(propylamino)benzoate
CID 154119419
ethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate
CID 165453287
ethyl 2-chloro-5-cyano-4-fluorobenzoate
CID 134650896
ethyl 2-chloro-5-(1,3-dioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-4-fluorobenzoate
CID 13372501
ethyl 2-chloro-5-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)-4-fluorobenzoate
CID 13372494
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
methyl 2-chloro-4-fluoro-5-hydrazinylbenzoate;hydrochloride
CID 57422994
ethyl 2-chloro-4,5-dihydroxybenzoate
CID 54196354
ethyl 2-chloro-5-(1-cyano-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-4-fluorobenzoate
CID 19875255

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-fluoro-5-[2-(2-hydroxyiminocyclohexylidene)hydrazinyl]benzoate?
The IUPAC name of ethyl 2-chloro-4-fluoro-5-[2-(2-hydroxyiminocyclohexylidene)hydrazinyl]benzoate (CID 139685372) is ethyl 2-chloro-4-fluoro-5-[2-(2-hydroxyiminocyclohexylidene)hydrazinyl]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-fluoro-5-[2-(2-hydroxyiminocyclohexylidene)hydrazinyl]benzoate?
The canonical SMILES for ethyl 2-chloro-4-fluoro-5-[2-(2-hydroxyiminocyclohexylidene)hydrazinyl]benzoate is CCOC(=O)c1cc(NN=C2CCCCC2=NO)c(F)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-fluoro-5-[2-(2-hydroxyiminocyclohexylidene)hydrazinyl]benzoate?
The InChIKey is DRTNBXZXYYMHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O3/c1-2-23-15(21)9-7-14(11(17)8-10(9)16)19-18-12-5-3-4-6-13(12)20-22/h7-8,19,22H,2-6H2,1H3.
What are the key properties of ethyl 2-chloro-4-fluoro-5-[2-(2-hydroxyiminocyclohexylidene)hydrazinyl]benzoate?
ethyl 2-chloro-4-fluoro-5-[2-(2-hydroxyiminocyclohexylidene)hydrazinyl]benzoate has a molecular weight of 341.77 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-fluoro-5-[2-(2-hydroxyiminocyclohexylidene)hydrazinyl]benzoate is sourced from PubChem (CID 139685372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).