ethyl (2Z)-2-amino-2-[[4-chloro-2-(2-fluorobenzoyl)phenyl]hydrazinylidene]acetate

C17H15ClFN3O3 — CID 13078230

IUPACethyl (2Z)-2-amino-2-[[4-chloro-2-(2-fluorobenzoyl)phenyl]hydrazinylidene]acetate
SMILESCCOC(=O)/C(N)=N/Nc1ccc(Cl)cc1C(=O)c1ccccc1F
InChIInChI=1S/C17H15ClFN3O3/c1-2-25-17(24)16(20)22-21-14-8-7-10(18)9-12(14)15(23)11-5-3-4-6-13(11)19/h3-9,21H,2H2,1H3,(H2,20,22)
InChIKeySMYLSKYGWDLJKD-UHFFFAOYSA-N
MW363.78 g/mol
LogP2.96
Rot. Bonds5

About ethyl (2Z)-2-amino-2-[[4-chloro-2-(2-fluorobenzoyl)phenyl]hydrazinylidene]acetate

ethyl (2Z)-2-amino-2-[[4-chloro-2-(2-fluorobenzoyl)phenyl]hydrazinylidene]acetate (PubChem CID 13078230) has the molecular formula C17H15ClFN3O3 and a molecular weight of 363.78 g/mol. Its IUPAC name is ethyl (2Z)-2-amino-2-[[4-chloro-2-(2-fluorobenzoyl)phenyl]hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-amino-2-[[4-chloro-2-(2-fluorobenzoyl)phenyl]hydrazinylidene]acetate
PubChem CID13078230
Molecular FormulaC17H15ClFN3O3
Molecular Weight363.78 g/mol
Exact Mass363.08
IUPAC Nameethyl (2Z)-2-amino-2-[[4-chloro-2-(2-fluorobenzoyl)phenyl]hydrazinylidene]acetate
SMILESCCOC(=O)/C(N)=N/Nc1ccc(Cl)cc1C(=O)c1ccccc1F
InChIInChI=1S/C17H15ClFN3O3/c1-2-25-17(24)16(20)22-21-14-8-7-10(18)9-12(14)15(23)11-5-3-4-6-13(11)19/h3-9,21H,2H2,1H3,(H2,20,22)
InChIKeySMYLSKYGWDLJKD-UHFFFAOYSA-N
XLogP2.96
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.78
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-2-[(2-fluorobenzoyl)hydrazinylidene]acetate
CID 174974451
(2Z)-2-amino-2-[[4-chloro-2-(2-chlorobenzoyl)phenyl]hydrazinylidene]-N-methylacetamide
CID 13078236
2-[4-chloro-2-(2-fluorobenzoyl)anilino]ethyl 2-methylprop-2-enoate
CID 130352486
ethyl (2Z)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3,3,3-trifluoropropanoate
CID 134106161
ethyl 2-[[(E)-N-(5-chloro-2-nitroanilino)-C-(2-fluorophenyl)carbonimidoyl]amino]-2-oxoacetate
CID 135543738
ethyl (2Z)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate
CID 12858861
ethyl (2E)-2-[(2,4-dichlorophenyl)hydrazinylidene]-2-iodoacetate
CID 24873970
ethyl (2Z)-2-cyano-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate
CID 6199683
ethyl (2Z)-2-chloro-2-[(2,5-difluorophenyl)hydrazinylidene]acetate
CID 59664793
5-bromo-N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-ethoxybenzenesulfonamide
CID 2161250
ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-phenylthiourea
CID 4120115

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-amino-2-[[4-chloro-2-(2-fluorobenzoyl)phenyl]hydrazinylidene]acetate?
The IUPAC name of ethyl (2Z)-2-amino-2-[[4-chloro-2-(2-fluorobenzoyl)phenyl]hydrazinylidene]acetate (CID 13078230) is ethyl (2Z)-2-amino-2-[[4-chloro-2-(2-fluorobenzoyl)phenyl]hydrazinylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-amino-2-[[4-chloro-2-(2-fluorobenzoyl)phenyl]hydrazinylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-amino-2-[[4-chloro-2-(2-fluorobenzoyl)phenyl]hydrazinylidene]acetate is CCOC(=O)/C(N)=N/Nc1ccc(Cl)cc1C(=O)c1ccccc1F.
What is the InChIKey of ethyl (2Z)-2-amino-2-[[4-chloro-2-(2-fluorobenzoyl)phenyl]hydrazinylidene]acetate?
The InChIKey is SMYLSKYGWDLJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O3/c1-2-25-17(24)16(20)22-21-14-8-7-10(18)9-12(14)15(23)11-5-3-4-6-13(11)19/h3-9,21H,2H2,1H3,(H2,20,22).
What are the key properties of ethyl (2Z)-2-amino-2-[[4-chloro-2-(2-fluorobenzoyl)phenyl]hydrazinylidene]acetate?
ethyl (2Z)-2-amino-2-[[4-chloro-2-(2-fluorobenzoyl)phenyl]hydrazinylidene]acetate has a molecular weight of 363.78 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-amino-2-[[4-chloro-2-(2-fluorobenzoyl)phenyl]hydrazinylidene]acetate is sourced from PubChem (CID 13078230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).