methyl 4-[[2-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate

C17H13ClFN3O4 — CID 133240896

IUPACmethyl 4-[[2-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H13ClFN3O4/c1-26-17(25)10-5-7-11(8-6-10)21-15(23)16(24)22-20-9-12-13(18)3-2-4-14(12)19/h2-9H,1H3,(H,21,23)(H,22,24)/b20-9-
InChIKeyVCJALPDBHORJMK-UKWGHVSLSA-N
MW377.76 g/mol
LogP2.35
Rot. Bonds4

About methyl 4-[[2-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate

methyl 4-[[2-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate (PubChem CID 133240896) has the molecular formula C17H13ClFN3O4 and a molecular weight of 377.76 g/mol. Its IUPAC name is methyl 4-[[2-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
PubChem CID133240896
Molecular FormulaC17H13ClFN3O4
Molecular Weight377.76 g/mol
Exact Mass377.06
IUPAC Namemethyl 4-[[2-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H13ClFN3O4/c1-26-17(25)10-5-7-11(8-6-10)21-15(23)16(24)22-20-9-12-13(18)3-2-4-14(12)19/h2-9H,1H3,(H,21,23)(H,22,24)/b20-9-
InChIKeyVCJALPDBHORJMK-UKWGHVSLSA-N
XLogP2.35
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.76
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[(Z)-(2,6-dichlorophenyl)methylideneamino]carbamothioylamino]benzoate
CID 5499398
N-(4-carbamoylphenyl)-N'-[(2,6-dichlorophenyl)methylideneamino]oxamide
CID 3527403
N'-[(E)-(2,6-dichlorophenyl)methylideneamino]-N-phenyloxamide
CID 51060164
1-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 3524205
N-[(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 4166236
N'-[(2,6-dichlorophenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 4253196
N'-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-N-cyclohexyloxamide
CID 5375577
N-[2-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methoxybenzamide
CID 7976843
methyl 4-[[2-oxo-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]acetyl]amino]benzoate
CID 133240887
4-bromo-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]benzamide
CID 5339119
N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 7738333
methyl 4-[4-[(2-chloro-6-fluorobenzoyl)amino]anilino]benzoate
CID 112988576

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate (CID 133240896) is methyl 4-[[2-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2c(F)cccc2Cl)cc1.
What is the InChIKey of methyl 4-[[2-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
The InChIKey is VCJALPDBHORJMK-UKWGHVSLSA-N. The full InChI is InChI=1S/C17H13ClFN3O4/c1-26-17(25)10-5-7-11(8-6-10)21-15(23)16(24)22-20-9-12-13(18)3-2-4-14(12)19/h2-9H,1H3,(H,21,23)(H,22,24)/b20-9-.
What are the key properties of methyl 4-[[2-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
methyl 4-[[2-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate has a molecular weight of 377.76 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 133240896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).