diethyl (Z)-2-[benzoyl-[(E)-(3-chlorophenyl)methylideneamino]amino]but-2-enedioate

C22H21ClN2O5 — CID 46918444

IUPACdiethyl (Z)-2-[benzoyl-[(E)-(3-chlorophenyl)methylideneamino]amino]but-2-enedioate
SMILESCCOC(=O)/C=C(/C(=O)OCC)N(/N=C/c1cccc(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C22H21ClN2O5/c1-3-29-20(26)14-19(22(28)30-4-2)25(21(27)17-10-6-5-7-11-17)24-15-16-9-8-12-18(23)13-16/h5-15H,3-4H2,1-2H3/b19-14-,24-15+
InChIKeyLJCQOXDJFMQKGZ-MECGSCCCSA-N
MW428.87 g/mol
LogP3.83
Rot. Bonds8

About diethyl (Z)-2-[benzoyl-[(E)-(3-chlorophenyl)methylideneamino]amino]but-2-enedioate

diethyl (Z)-2-[benzoyl-[(E)-(3-chlorophenyl)methylideneamino]amino]but-2-enedioate (PubChem CID 46918444) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is diethyl (Z)-2-[benzoyl-[(E)-(3-chlorophenyl)methylideneamino]amino]but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-[benzoyl-[(E)-(3-chlorophenyl)methylideneamino]amino]but-2-enedioate
PubChem CID46918444
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Namediethyl (Z)-2-[benzoyl-[(E)-(3-chlorophenyl)methylideneamino]amino]but-2-enedioate
SMILESCCOC(=O)/C=C(/C(=O)OCC)N(/N=C/c1cccc(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C22H21ClN2O5/c1-3-29-20(26)14-19(22(28)30-4-2)25(21(27)17-10-6-5-7-11-17)24-15-16-9-8-12-18(23)13-16/h5-15H,3-4H2,1-2H3/b19-14-,24-15+
InChIKeyLJCQOXDJFMQKGZ-MECGSCCCSA-N
XLogP3.83
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate
CID 11462500
N-benzoyl-N-[(2-chlorophenyl)methylideneamino]benzamide
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4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid
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ethyl (E)-2-(3-chloro-N-methylanilino)-3-hydroxy-3-phenylprop-2-enoate
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ethyl 4-(3-chlorophenyl)-2-[methoxy(methyl)amino]-4-oxobut-2-enoate
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CID 6110099
ethyl (Z)-3-[2-(3-chloro-N-methylanilino)phenyl]-2-hydroxyprop-2-enoate
CID 102049965
4-[(3-chlorophenyl)methylideneamino]-N-ethyl-N-phenylbenzamide
CID 171981127
ethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate
CID 14812496
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate
CID 102274076

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-[benzoyl-[(E)-(3-chlorophenyl)methylideneamino]amino]but-2-enedioate?
The IUPAC name of diethyl (Z)-2-[benzoyl-[(E)-(3-chlorophenyl)methylideneamino]amino]but-2-enedioate (CID 46918444) is diethyl (Z)-2-[benzoyl-[(E)-(3-chlorophenyl)methylideneamino]amino]but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-[benzoyl-[(E)-(3-chlorophenyl)methylideneamino]amino]but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-[benzoyl-[(E)-(3-chlorophenyl)methylideneamino]amino]but-2-enedioate is CCOC(=O)/C=C(/C(=O)OCC)N(/N=C/c1cccc(Cl)c1)C(=O)c1ccccc1.
What is the InChIKey of diethyl (Z)-2-[benzoyl-[(E)-(3-chlorophenyl)methylideneamino]amino]but-2-enedioate?
The InChIKey is LJCQOXDJFMQKGZ-MECGSCCCSA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-3-29-20(26)14-19(22(28)30-4-2)25(21(27)17-10-6-5-7-11-17)24-15-16-9-8-12-18(23)13-16/h5-15H,3-4H2,1-2H3/b19-14-,24-15+.
What are the key properties of diethyl (Z)-2-[benzoyl-[(E)-(3-chlorophenyl)methylideneamino]amino]but-2-enedioate?
diethyl (Z)-2-[benzoyl-[(E)-(3-chlorophenyl)methylideneamino]amino]but-2-enedioate has a molecular weight of 428.87 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-[benzoyl-[(E)-(3-chlorophenyl)methylideneamino]amino]but-2-enedioate is sourced from PubChem (CID 46918444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).