[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chlorobenzoyl)amino]acetate

C20H15ClN4O4 — CID 135766355

IUPAC[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chlorobenzoyl)amino]acetate
SMILESN#C/C(=C(/O)COC(=O)CNC(=O)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H15ClN4O4/c21-13-7-5-12(6-8-13)20(28)23-10-18(27)29-11-17(26)14(9-22)19-24-15-3-1-2-4-16(15)25-19/h1-8,26H,10-11H2,(H,23,28)(H,24,25)/b17-14-
InChIKeyUFWSZUNLSKNDHS-VKAVYKQESA-N
MW410.82 g/mol
LogP2.98
Rot. Bonds6

About [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chlorobenzoyl)amino]acetate

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chlorobenzoyl)amino]acetate (PubChem CID 135766355) has the molecular formula C20H15ClN4O4 and a molecular weight of 410.82 g/mol. Its IUPAC name is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chlorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chlorobenzoyl)amino]acetate
PubChem CID135766355
Molecular FormulaC20H15ClN4O4
Molecular Weight410.82 g/mol
Exact Mass410.08
IUPAC Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chlorobenzoyl)amino]acetate
SMILESN#C/C(=C(/O)COC(=O)CNC(=O)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H15ClN4O4/c21-13-7-5-12(6-8-13)20(28)23-10-18(27)29-11-17(26)14(9-22)19-24-15-3-1-2-4-16(15)25-19/h1-8,26H,10-11H2,(H,23,28)(H,24,25)/b17-14-
InChIKeyUFWSZUNLSKNDHS-VKAVYKQESA-N
XLogP2.98
TPSA128.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.82
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chlorobenzoyl)amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 2535737
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 135916202
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 2480961
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-chlorophenyl)acetate
CID 3282874
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate
CID 135474062
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate
CID 137265746
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylsulfanylacetate
CID 137300436
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2-methylphenyl)acetate
CID 135701413
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 135773614
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,6-dimethylphenoxy)acetate
CID 135466150
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate
CID 135809742

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chlorobenzoyl)amino]acetate?
The IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chlorobenzoyl)amino]acetate (CID 135766355) is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chlorobenzoyl)amino]acetate.
What is the SMILES notation for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chlorobenzoyl)amino]acetate?
The canonical SMILES for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chlorobenzoyl)amino]acetate is N#C/C(=C(/O)COC(=O)CNC(=O)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chlorobenzoyl)amino]acetate?
The InChIKey is UFWSZUNLSKNDHS-VKAVYKQESA-N. The full InChI is InChI=1S/C20H15ClN4O4/c21-13-7-5-12(6-8-13)20(28)23-10-18(27)29-11-17(26)14(9-22)19-24-15-3-1-2-4-16(15)25-19/h1-8,26H,10-11H2,(H,23,28)(H,24,25)/b17-14-.
What are the key properties of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chlorobenzoyl)amino]acetate?
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chlorobenzoyl)amino]acetate has a molecular weight of 410.82 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chlorobenzoyl)amino]acetate is sourced from PubChem (CID 135766355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).