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

C21H17Cl3N4O4 — CID 137071797

IUPACethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-chlorophenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate
SMILESCCOC(=O)c1c(Nc2cccc(Cl)c2)oc(/C=N\NC(=O)Nc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C21H17Cl3N4O4/c1-2-31-20(29)17-18(24)16(32-19(17)26-15-5-3-4-13(23)10-15)11-25-28-21(30)27-14-8-6-12(22)7-9-14/h3-11,26H,2H2,1H3,(H2,27,28,30)/b25-11-
InChIKeyMGMOVZHBAGKZBH-GATIEOLUSA-N
MW495.75 g/mol
LogP6.32
Rot. Bonds7

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

ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-chlorophenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate (PubChem CID 137071797) has the molecular formula C21H17Cl3N4O4 and a molecular weight of 495.75 g/mol. Its IUPAC name is ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-chlorophenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-chlorophenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate
PubChem CID137071797
Molecular FormulaC21H17Cl3N4O4
Molecular Weight495.75 g/mol
Exact Mass494.03
IUPAC Nameethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-chlorophenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate
SMILESCCOC(=O)c1c(Nc2cccc(Cl)c2)oc(/C=N\NC(=O)Nc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C21H17Cl3N4O4/c1-2-31-20(29)17-18(24)16(32-19(17)26-15-5-3-4-13(23)10-15)11-25-28-21(30)27-14-8-6-12(22)7-9-14/h3-11,26H,2H2,1H3,(H2,27,28,30)/b25-11-
InChIKeyMGMOVZHBAGKZBH-GATIEOLUSA-N
XLogP6.32
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.75
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-chlorophenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate with MolForge

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Related Compounds

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)-(phenylcarbamoylhydrazinylidene)methyl]furan-3-carboxylate
CID 137071968
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)-[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate
CID 137071810
ethyl 4-chloro-2-(4-chloroanilino)-5-[(E)-(phenylhydrazinylidene)methyl]furan-3-carboxylate
CID 137071645
ethyl 4-chloro-2-(4-chloroanilino)-5-[(Z)-(naphthalene-2-carbonylhydrazinylidene)methyl]furan-3-carboxylate
CID 137155677
ethyl 2-(3-chloroanilino)benzoate
CID 70679381
ethyl 2-[(3-chlorophenyl)carbamoylamino]benzoate
CID 707725
1-(3-chlorophenyl)-3-[(Z)-(3-propoxyphenyl)methylideneamino]urea
CID 110536997
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
ethyl 2-[(4-chlorophenyl)carbamoylamino]benzoate
CID 787988

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-chlorophenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate?
The IUPAC name of ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-chlorophenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate (CID 137071797) is ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-chlorophenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-chlorophenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-chlorophenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate is CCOC(=O)c1c(Nc2cccc(Cl)c2)oc(/C=N\NC(=O)Nc2ccc(Cl)cc2)c1Cl.
What is the InChIKey of ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-chlorophenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate?
The InChIKey is MGMOVZHBAGKZBH-GATIEOLUSA-N. The full InChI is InChI=1S/C21H17Cl3N4O4/c1-2-31-20(29)17-18(24)16(32-19(17)26-15-5-3-4-13(23)10-15)11-25-28-21(30)27-14-8-6-12(22)7-9-14/h3-11,26H,2H2,1H3,(H2,27,28,30)/b25-11-.
What are the key properties of ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-chlorophenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate?
ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-chlorophenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate has a molecular weight of 495.75 g/mol, XLogP of 6.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-chlorophenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate is sourced from PubChem (CID 137071797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).