ethyl (2Z)-3-(2-chlorofuran-3-yl)-2-[(2-fluoro-4-methylphenyl)hydrazinylidene]-3-oxopropanoate

C16H14ClFN2O4 — CID 177048424

IUPACethyl (2Z)-3-(2-chlorofuran-3-yl)-2-[(2-fluoro-4-methylphenyl)hydrazinylidene]-3-oxopropanoate
SMILESCCOC(=O)/C(=N\Nc1ccc(C)cc1F)C(=O)c1ccoc1Cl
InChIInChI=1S/C16H14ClFN2O4/c1-3-23-16(22)13(14(21)10-6-7-24-15(10)17)20-19-12-5-4-9(2)8-11(12)18/h4-8,19H,3H2,1-2H3/b20-13-
InChIKeyWLDQYAMFWCCVHY-MOSHPQCFSA-N
MW352.75 g/mol
LogP3.59
Rot. Bonds6

About ethyl (2Z)-3-(2-chlorofuran-3-yl)-2-[(2-fluoro-4-methylphenyl)hydrazinylidene]-3-oxopropanoate

ethyl (2Z)-3-(2-chlorofuran-3-yl)-2-[(2-fluoro-4-methylphenyl)hydrazinylidene]-3-oxopropanoate (PubChem CID 177048424) has the molecular formula C16H14ClFN2O4 and a molecular weight of 352.75 g/mol. Its IUPAC name is ethyl (2Z)-3-(2-chlorofuran-3-yl)-2-[(2-fluoro-4-methylphenyl)hydrazinylidene]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2Z)-3-(2-chlorofuran-3-yl)-2-[(2-fluoro-4-methylphenyl)hydrazinylidene]-3-oxopropanoate
PubChem CID177048424
Molecular FormulaC16H14ClFN2O4
Molecular Weight352.75 g/mol
Exact Mass352.06
IUPAC Nameethyl (2Z)-3-(2-chlorofuran-3-yl)-2-[(2-fluoro-4-methylphenyl)hydrazinylidene]-3-oxopropanoate
SMILESCCOC(=O)/C(=N\Nc1ccc(C)cc1F)C(=O)c1ccoc1Cl
InChIInChI=1S/C16H14ClFN2O4/c1-3-23-16(22)13(14(21)10-6-7-24-15(10)17)20-19-12-5-4-9(2)8-11(12)18/h4-8,19H,3H2,1-2H3/b20-13-
InChIKeyWLDQYAMFWCCVHY-MOSHPQCFSA-N
XLogP3.59
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.75
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z)-2-[(2-fluoro-5-methylphenyl)hydrazinylidene]propanoate
CID 87824390
methyl 2-[(2-chlorofuran-3-carbonyl)amino]-5-methylbenzoate
CID 106685894
2-chloro-N-(2,5-difluoro-4-methylphenyl)furan-3-carboxamide
CID 106687388
ethyl (2Z)-2-[(2-hydroxy-5-methylphenyl)hydrazinylidene]-3-methyliminobutanoate
CID 135461713
2-chloro-N-(4-methyl-2-propoxyphenyl)furan-3-carboxamide
CID 106685527
ethyl (2Z,3E)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dimethylphenyl)hydrazinylidene]butanoate
CID 98518090
2-chloro-N-(4-chloro-2-fluorophenyl)furan-3-carboxamide
CID 106685654
N-(2-bromo-5-methylphenyl)-2-chlorofuran-3-carboxamide
CID 106685098
ethyl (2Z)-2-chloro-2-[(2,5-difluorophenyl)hydrazinylidene]acetate
CID 59664793
ethyl (2Z)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3,3,3-trifluoropropanoate
CID 134106161
ethyl (2Z)-2-amino-2-[[4-chloro-2-(2-fluorobenzoyl)phenyl]hydrazinylidene]acetate
CID 13078230
ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate
CID 6413876

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-3-(2-chlorofuran-3-yl)-2-[(2-fluoro-4-methylphenyl)hydrazinylidene]-3-oxopropanoate?
The IUPAC name of ethyl (2Z)-3-(2-chlorofuran-3-yl)-2-[(2-fluoro-4-methylphenyl)hydrazinylidene]-3-oxopropanoate (CID 177048424) is ethyl (2Z)-3-(2-chlorofuran-3-yl)-2-[(2-fluoro-4-methylphenyl)hydrazinylidene]-3-oxopropanoate.
What is the SMILES notation for ethyl (2Z)-3-(2-chlorofuran-3-yl)-2-[(2-fluoro-4-methylphenyl)hydrazinylidene]-3-oxopropanoate?
The canonical SMILES for ethyl (2Z)-3-(2-chlorofuran-3-yl)-2-[(2-fluoro-4-methylphenyl)hydrazinylidene]-3-oxopropanoate is CCOC(=O)/C(=N\Nc1ccc(C)cc1F)C(=O)c1ccoc1Cl.
What is the InChIKey of ethyl (2Z)-3-(2-chlorofuran-3-yl)-2-[(2-fluoro-4-methylphenyl)hydrazinylidene]-3-oxopropanoate?
The InChIKey is WLDQYAMFWCCVHY-MOSHPQCFSA-N. The full InChI is InChI=1S/C16H14ClFN2O4/c1-3-23-16(22)13(14(21)10-6-7-24-15(10)17)20-19-12-5-4-9(2)8-11(12)18/h4-8,19H,3H2,1-2H3/b20-13-.
What are the key properties of ethyl (2Z)-3-(2-chlorofuran-3-yl)-2-[(2-fluoro-4-methylphenyl)hydrazinylidene]-3-oxopropanoate?
ethyl (2Z)-3-(2-chlorofuran-3-yl)-2-[(2-fluoro-4-methylphenyl)hydrazinylidene]-3-oxopropanoate has a molecular weight of 352.75 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-(2-chlorofuran-3-yl)-2-[(2-fluoro-4-methylphenyl)hydrazinylidene]-3-oxopropanoate is sourced from PubChem (CID 177048424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).