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

C21H16Cl3N3O4 — CID 137155810

IUPACethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate
SMILESCCOC(=O)c1c(Nc2cccc(Cl)c2)oc(/C=N\NC(=O)c2cccc(Cl)c2)c1Cl
InChIInChI=1S/C21H16Cl3N3O4/c1-2-30-21(29)17-18(24)16(31-20(17)26-15-8-4-7-14(23)10-15)11-25-27-19(28)12-5-3-6-13(22)9-12/h3-11,26H,2H2,1H3,(H,27,28)/b25-11-
InChIKeyPLXWTRLPWVNXJJ-GATIEOLUSA-N
MW480.74 g/mol
LogP5.92
Rot. Bonds7

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

ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate (PubChem CID 137155810) has the molecular formula C21H16Cl3N3O4 and a molecular weight of 480.74 g/mol. Its IUPAC name is ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate
PubChem CID137155810
Molecular FormulaC21H16Cl3N3O4
Molecular Weight480.74 g/mol
Exact Mass479.02
IUPAC Nameethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate
SMILESCCOC(=O)c1c(Nc2cccc(Cl)c2)oc(/C=N\NC(=O)c2cccc(Cl)c2)c1Cl
InChIInChI=1S/C21H16Cl3N3O4/c1-2-30-21(29)17-18(24)16(31-20(17)26-15-8-4-7-14(23)10-15)11-25-27-19(28)12-5-3-6-13(22)9-12/h3-11,26H,2H2,1H3,(H,27,28)/b25-11-
InChIKeyPLXWTRLPWVNXJJ-GATIEOLUSA-N
XLogP5.92
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.74
LogP ≤ 55.92
H-Bond Donors ≤ 52
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)-[(3-chlorobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate with MolForge

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Related Compounds

ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate
CID 137071810
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
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
3-chloro-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 5404639
methyl 2-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]benzoate
CID 9231447
N-[(Z)-benzylideneamino]-3-chlorobenzamide
CID 5409510
3-chloro-N-[(Z)-(3-hydroxyphenyl)methylideneamino]benzamide
CID 5407450

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate?
The IUPAC name of ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate (CID 137155810) is ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate is CCOC(=O)c1c(Nc2cccc(Cl)c2)oc(/C=N\NC(=O)c2cccc(Cl)c2)c1Cl.
What is the InChIKey of ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate?
The InChIKey is PLXWTRLPWVNXJJ-GATIEOLUSA-N. The full InChI is InChI=1S/C21H16Cl3N3O4/c1-2-30-21(29)17-18(24)16(31-20(17)26-15-8-4-7-14(23)10-15)11-25-27-19(28)12-5-3-6-13(22)9-12/h3-11,26H,2H2,1H3,(H,27,28)/b25-11-.
What are the key properties of ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate?
ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate has a molecular weight of 480.74 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 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)-[(3-chlorobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate is sourced from PubChem (CID 137155810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).