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

C23H22Cl2N4O5 — CID 137071742

IUPACethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate
SMILESCCOC(=O)c1c(Nc2cccc(Cl)c2)oc(/C=N\NC(=O)Nc2ccc(OCC)cc2)c1Cl
InChIInChI=1S/C23H22Cl2N4O5/c1-3-32-17-10-8-15(9-11-17)28-23(31)29-26-13-18-20(25)19(22(30)33-4-2)21(34-18)27-16-7-5-6-14(24)12-16/h5-13,27H,3-4H2,1-2H3,(H2,28,29,31)/b26-13-
InChIKeySGOCYSBEIFAGCC-ZMFRSBBQSA-N
MW505.36 g/mol
LogP6.06
Rot. Bonds9

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

ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate (PubChem CID 137071742) has the molecular formula C23H22Cl2N4O5 and a molecular weight of 505.36 g/mol. Its IUPAC name is ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate
PubChem CID137071742
Molecular FormulaC23H22Cl2N4O5
Molecular Weight505.36 g/mol
Exact Mass504.10
IUPAC Nameethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate
SMILESCCOC(=O)c1c(Nc2cccc(Cl)c2)oc(/C=N\NC(=O)Nc2ccc(OCC)cc2)c1Cl
InChIInChI=1S/C23H22Cl2N4O5/c1-3-32-17-10-8-15(9-11-17)28-23(31)29-26-13-18-20(25)19(22(30)33-4-2)21(34-18)27-16-7-5-6-14(24)12-16/h5-13,27H,3-4H2,1-2H3,(H2,28,29,31)/b26-13-
InChIKeySGOCYSBEIFAGCC-ZMFRSBBQSA-N
XLogP6.06
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.36
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-ethoxyphenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate with MolForge

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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-(3-chloroanilino)-5-[(Z)-[(4-methylphenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate
CID 137071922
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
1-(3-chlorophenyl)-3-(4-ethoxyphenyl)urea;1-(4-ethoxyphenyl)-3-phenylurea
CID 69341761
1-(3-chlorophenyl)-3-[(Z)-(4-propoxyphenyl)methylideneamino]urea
CID 110537001
1-(3-chlorophenyl)-3-[(Z)-(3-propoxyphenyl)methylideneamino]urea
CID 110536997
1-(3-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea
CID 135422702
1-(3-chlorophenyl)-3-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]urea
CID 110536127

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate?
The IUPAC name of ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate (CID 137071742) is ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate is CCOC(=O)c1c(Nc2cccc(Cl)c2)oc(/C=N\NC(=O)Nc2ccc(OCC)cc2)c1Cl.
What is the InChIKey of ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate?
The InChIKey is SGOCYSBEIFAGCC-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H22Cl2N4O5/c1-3-32-17-10-8-15(9-11-17)28-23(31)29-26-13-18-20(25)19(22(30)33-4-2)21(34-18)27-16-7-5-6-14(24)12-16/h5-13,27H,3-4H2,1-2H3,(H2,28,29,31)/b26-13-.
What are the key properties of ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate?
ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate has a molecular weight of 505.36 g/mol, XLogP of 6.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-(3-chloroanilino)-5-[(Z)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]furan-3-carboxylate is sourced from PubChem (CID 137071742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).