ethyl 4-chloro-2-(4-chloroanilino)-5-[(E)-(phenylhydrazinylidene)methyl]furan-3-carboxylate

C20H17Cl2N3O3 — CID 137071645

IUPACethyl 4-chloro-2-(4-chloroanilino)-5-[(E)-(phenylhydrazinylidene)methyl]furan-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(Cl)cc2)oc(/C=N/Nc2ccccc2)c1Cl
InChIInChI=1S/C20H17Cl2N3O3/c1-2-27-20(26)17-18(22)16(12-23-25-15-6-4-3-5-7-15)28-19(17)24-14-10-8-13(21)9-11-14/h3-12,24-25H,2H2,1H3/b23-12+
InChIKeyGLTKEEPCTSMGHE-FSJBWODESA-N
MW418.28 g/mol
LogP5.95
Rot. Bonds7

About ethyl 4-chloro-2-(4-chloroanilino)-5-[(E)-(phenylhydrazinylidene)methyl]furan-3-carboxylate

ethyl 4-chloro-2-(4-chloroanilino)-5-[(E)-(phenylhydrazinylidene)methyl]furan-3-carboxylate (PubChem CID 137071645) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is ethyl 4-chloro-2-(4-chloroanilino)-5-[(E)-(phenylhydrazinylidene)methyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(4-chloroanilino)-5-[(E)-(phenylhydrazinylidene)methyl]furan-3-carboxylate
PubChem CID137071645
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Nameethyl 4-chloro-2-(4-chloroanilino)-5-[(E)-(phenylhydrazinylidene)methyl]furan-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(Cl)cc2)oc(/C=N/Nc2ccccc2)c1Cl
InChIInChI=1S/C20H17Cl2N3O3/c1-2-27-20(26)17-18(22)16(12-23-25-15-6-4-3-5-7-15)28-19(17)24-14-10-8-13(21)9-11-14/h3-12,24-25H,2H2,1H3/b23-12+
InChIKeyGLTKEEPCTSMGHE-FSJBWODESA-N
XLogP5.95
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.28
LogP ≤ 55.95
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'}

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Related Compounds

ethyl 4-chloro-2-(4-chloroanilino)-5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-3-carboxylate
CID 137071968
ethyl 4-chloro-2-(4-chloroanilino)-5-[(Z)-(naphthalene-2-carbonylhydrazinylidene)methyl]furan-3-carboxylate
CID 137155677
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)-[(3-chlorobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate
CID 137155810
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-(3-chloroanilino)-5-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-3-carboxylate
CID 137071810
ethyl 2-(4-chloroanilino)benzoate
CID 82535773
ethyl 5-amino-3-(4-chloroanilino)-1-phenylpyrazole-4-carboxylate
CID 15394812
ethane;ethyl (2E)-2-(phenylhydrazinylidene)acetate
CID 90967313
ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate
CID 89416676
ethyl 2-[(4-chlorophenyl)hydrazinylidene]-2-phenylacetate
CID 87540078

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-(4-chloroanilino)-5-[(E)-(phenylhydrazinylidene)methyl]furan-3-carboxylate?
The IUPAC name of ethyl 4-chloro-2-(4-chloroanilino)-5-[(E)-(phenylhydrazinylidene)methyl]furan-3-carboxylate (CID 137071645) is ethyl 4-chloro-2-(4-chloroanilino)-5-[(E)-(phenylhydrazinylidene)methyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-(4-chloroanilino)-5-[(E)-(phenylhydrazinylidene)methyl]furan-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-(4-chloroanilino)-5-[(E)-(phenylhydrazinylidene)methyl]furan-3-carboxylate is CCOC(=O)c1c(Nc2ccc(Cl)cc2)oc(/C=N/Nc2ccccc2)c1Cl.
What is the InChIKey of ethyl 4-chloro-2-(4-chloroanilino)-5-[(E)-(phenylhydrazinylidene)methyl]furan-3-carboxylate?
The InChIKey is GLTKEEPCTSMGHE-FSJBWODESA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c1-2-27-20(26)17-18(22)16(12-23-25-15-6-4-3-5-7-15)28-19(17)24-14-10-8-13(21)9-11-14/h3-12,24-25H,2H2,1H3/b23-12+.
What are the key properties of ethyl 4-chloro-2-(4-chloroanilino)-5-[(E)-(phenylhydrazinylidene)methyl]furan-3-carboxylate?
ethyl 4-chloro-2-(4-chloroanilino)-5-[(E)-(phenylhydrazinylidene)methyl]furan-3-carboxylate has a molecular weight of 418.28 g/mol, XLogP of 5.95, 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-(4-chloroanilino)-5-[(E)-(phenylhydrazinylidene)methyl]furan-3-carboxylate is sourced from PubChem (CID 137071645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).