ethyl 4-[[2-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate

C22H17Cl2N3O5 — CID 2272375

IUPACethyl 4-[[2-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)NN=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1
InChIInChI=1S/C22H17Cl2N3O5/c1-2-31-22(30)13-3-6-15(7-4-13)26-20(28)21(29)27-25-12-16-8-10-19(32-16)14-5-9-17(23)18(24)11-14/h3-12H,2H2,1H3,(H,26,28)(H,27,29)
InChIKeyCLJDEZPHXACMML-UHFFFAOYSA-N
MW474.30 g/mol
LogP4.52
Rot. Bonds6

About ethyl 4-[[2-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate

ethyl 4-[[2-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate (PubChem CID 2272375) has the molecular formula C22H17Cl2N3O5 and a molecular weight of 474.30 g/mol. Its IUPAC name is ethyl 4-[[2-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
PubChem CID2272375
Molecular FormulaC22H17Cl2N3O5
Molecular Weight474.30 g/mol
Exact Mass473.05
IUPAC Nameethyl 4-[[2-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)NN=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1
InChIInChI=1S/C22H17Cl2N3O5/c1-2-31-22(30)13-3-6-15(7-4-13)26-20(28)21(29)27-25-12-16-8-10-19(32-16)14-5-9-17(23)18(24)11-14/h3-12H,2H2,1H3,(H,26,28)(H,27,29)
InChIKeyCLJDEZPHXACMML-UHFFFAOYSA-N
XLogP4.52
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.30
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 ethyl 4-[[2-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 9179490
N'-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 94837533
ethyl 4-[5-[(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 840770
ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 57360938
N'-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2,5-dimethoxyphenyl)oxamide
CID 94837523
ethyl 4-[5-[(Z)-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 9352907
ethyl 5-[5-[(E)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate
CID 21370945
ethyl 4-[5-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 94831827
ethyl 4-[5-[(Z)-[[2-(2,5-dimethylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126370415
ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
CID 5343083
ethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 44615970
ethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate
CID 19060019

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate (CID 2272375) is ethyl 4-[[2-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=O)NN=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1.
What is the InChIKey of ethyl 4-[[2-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
The InChIKey is CLJDEZPHXACMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O5/c1-2-31-22(30)13-3-6-15(7-4-13)26-20(28)21(29)27-25-12-16-8-10-19(32-16)14-5-9-17(23)18(24)11-14/h3-12H,2H2,1H3,(H,26,28)(H,27,29).
What are the key properties of ethyl 4-[[2-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?
ethyl 4-[[2-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate has a molecular weight of 474.30 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 2272375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).