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

C21H18Cl2N4O4 — CID 137071968

IUPACethyl 4-chloro-2-(4-chloroanilino)-5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(Cl)cc2)oc(/C=N\NC(=O)Nc2ccccc2)c1Cl
InChIInChI=1S/C21H18Cl2N4O4/c1-2-30-20(28)17-18(23)16(31-19(17)25-15-10-8-13(22)9-11-15)12-24-27-21(29)26-14-6-4-3-5-7-14/h3-12,25H,2H2,1H3,(H2,26,27,29)/b24-12-
InChIKeyRKRPPVGTSZEWCV-MSXFZWOLSA-N
MW461.31 g/mol
LogP5.66
Rot. Bonds7

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

ethyl 4-chloro-2-(4-chloroanilino)-5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-3-carboxylate (PubChem CID 137071968) has the molecular formula C21H18Cl2N4O4 and a molecular weight of 461.31 g/mol. Its IUPAC name is ethyl 4-chloro-2-(4-chloroanilino)-5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(4-chloroanilino)-5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-3-carboxylate
PubChem CID137071968
Molecular FormulaC21H18Cl2N4O4
Molecular Weight461.31 g/mol
Exact Mass460.07
IUPAC Nameethyl 4-chloro-2-(4-chloroanilino)-5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(Cl)cc2)oc(/C=N\NC(=O)Nc2ccccc2)c1Cl
InChIInChI=1S/C21H18Cl2N4O4/c1-2-30-20(28)17-18(23)16(31-19(17)25-15-10-8-13(22)9-11-15)12-24-27-21(29)26-14-6-4-3-5-7-14/h3-12,25H,2H2,1H3,(H2,26,27,29)/b24-12-
InChIKeyRKRPPVGTSZEWCV-MSXFZWOLSA-N
XLogP5.66
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.31
LogP ≤ 55.66
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'}

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Related Compounds

ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-chlorophenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate
CID 137071797
ethyl 4-chloro-2-(4-chloroanilino)-5-[(E)-(phenylhydrazinylidene)methyl]furan-3-carboxylate
CID 137071645
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-(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 2-[(4-chlorophenyl)carbamoylamino]benzoate
CID 787988
ethyl 2-(4-chloroanilino)benzoate
CID 82535773
1-(4-chlorophenyl)-3-[(Z)-(4-ethylphenyl)methylideneamino]urea
CID 110538497
1-[4-(4-chloroanilino)phenyl]-3-phenylurea
CID 112987034
ethyl 5-acetyl-2-[[(2-chlorophenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
CID 1184671

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-(4-chloroanilino)-5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-3-carboxylate?
The IUPAC name of ethyl 4-chloro-2-(4-chloroanilino)-5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-3-carboxylate (CID 137071968) is ethyl 4-chloro-2-(4-chloroanilino)-5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-(4-chloroanilino)-5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-(4-chloroanilino)-5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-3-carboxylate is CCOC(=O)c1c(Nc2ccc(Cl)cc2)oc(/C=N\NC(=O)Nc2ccccc2)c1Cl.
What is the InChIKey of ethyl 4-chloro-2-(4-chloroanilino)-5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-3-carboxylate?
The InChIKey is RKRPPVGTSZEWCV-MSXFZWOLSA-N. The full InChI is InChI=1S/C21H18Cl2N4O4/c1-2-30-20(28)17-18(23)16(31-19(17)25-15-10-8-13(22)9-11-15)12-24-27-21(29)26-14-6-4-3-5-7-14/h3-12,25H,2H2,1H3,(H2,26,27,29)/b24-12-.
What are the key properties of ethyl 4-chloro-2-(4-chloroanilino)-5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-3-carboxylate?
ethyl 4-chloro-2-(4-chloroanilino)-5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-3-carboxylate has a molecular weight of 461.31 g/mol, XLogP of 5.66, 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-(4-chloroanilino)-5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-3-carboxylate is sourced from PubChem (CID 137071968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).