ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate

C21H16Cl2N4O6 — CID 137071810

IUPACethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate
SMILESCCOC(=O)c1c(Nc2cccc(Cl)c2)oc(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)c1Cl
InChIInChI=1S/C21H16Cl2N4O6/c1-2-32-21(29)17-18(23)16(33-20(17)25-14-7-4-6-13(22)10-14)11-24-26-19(28)12-5-3-8-15(9-12)27(30)31/h3-11,25H,2H2,1H3,(H,26,28)/b24-11-
InChIKeyKLZUNVZWFBCYPY-MYKKPKGFSA-N
MW491.29 g/mol
LogP5.18
Rot. Bonds8

About ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate

ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate (PubChem CID 137071810) has the molecular formula C21H16Cl2N4O6 and a molecular weight of 491.29 g/mol. Its IUPAC name is ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate
PubChem CID137071810
Molecular FormulaC21H16Cl2N4O6
Molecular Weight491.29 g/mol
Exact Mass490.04
IUPAC Nameethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate
SMILESCCOC(=O)c1c(Nc2cccc(Cl)c2)oc(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)c1Cl
InChIInChI=1S/C21H16Cl2N4O6/c1-2-32-21(29)17-18(23)16(33-20(17)25-14-7-4-6-13(22)10-14)11-24-26-19(28)12-5-3-8-15(9-12)27(30)31/h3-11,25H,2H2,1H3,(H,26,28)/b24-11-
InChIKeyKLZUNVZWFBCYPY-MYKKPKGFSA-N
XLogP5.18
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.29
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate
CID 137155810
ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-chlorophenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate
CID 137071797
ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-methylphenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate
CID 137071922
ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate
CID 137071742
ethyl 4-chloro-2-(4-chloroanilino)-5-[(Z)-(naphthalene-2-carbonylhydrazinylidene)methyl]furan-3-carboxylate
CID 137155677
ethyl 4-chloro-2-(4-chloroanilino)-5-[(E)-(phenylhydrazinylidene)methyl]furan-3-carboxylate
CID 137071645
ethyl 5-[(E)-[(3-chlorobenzoyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135710471
N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 6029635
methyl 2-chloro-5-[5-[[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3980033
N-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitrobenzamide
CID 2311388
N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 110506784
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 3302951

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate?
The IUPAC name of ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate (CID 137071810) is ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate is CCOC(=O)c1c(Nc2cccc(Cl)c2)oc(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)c1Cl.
What is the InChIKey of ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate?
The InChIKey is KLZUNVZWFBCYPY-MYKKPKGFSA-N. The full InChI is InChI=1S/C21H16Cl2N4O6/c1-2-32-21(29)17-18(23)16(33-20(17)25-14-7-4-6-13(22)10-14)11-24-26-19(28)12-5-3-8-15(9-12)27(30)31/h3-11,25H,2H2,1H3,(H,26,28)/b24-11-.
What are the key properties of ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate?
ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate has a molecular weight of 491.29 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate is sourced from PubChem (CID 137071810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).