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

C22H19ClN4O4 — CID 2535737

IUPAC[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESN#CC(=C(O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H19ClN4O4/c23-15-9-7-14(8-10-15)22(30)25-11-3-6-20(29)31-13-19(28)16(12-24)21-26-17-4-1-2-5-18(17)27-21/h1-2,4-5,7-10,28H,3,6,11,13H2,(H,25,30)(H,26,27)
InChIKeyFRCZUIYVBOPVMP-UHFFFAOYSA-N
MW438.87 g/mol
LogP3.76
Rot. Bonds8

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

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(4-chlorobenzoyl)amino]butanoate (PubChem CID 2535737) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(4-chlorobenzoyl)amino]butanoate.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(4-chlorobenzoyl)amino]butanoate
PubChem CID2535737
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESN#CC(=C(O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H19ClN4O4/c23-15-9-7-14(8-10-15)22(30)25-11-3-6-20(29)31-13-19(28)16(12-24)21-26-17-4-1-2-5-18(17)27-21/h1-2,4-5,7-10,28H,3,6,11,13H2,(H,25,30)(H,26,27)
InChIKeyFRCZUIYVBOPVMP-UHFFFAOYSA-N
XLogP3.76
TPSA128.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 135766355
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-chlorophenyl)acetate
CID 3282874
1H-benzimidazol-2-ylmethyl 4-[(4-chlorobenzoyl)amino]butanoate
CID 4884043
[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-[(3-fluorobenzoyl)amino]acetate
CID 135916202
[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
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
CID 135931461
[(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-phenylbutanoate
CID 135719889

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(4-chlorobenzoyl)amino]butanoate (CID 2535737) is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(4-chlorobenzoyl)amino]butanoate.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(4-chlorobenzoyl)amino]butanoate is N#CC(=C(O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The InChIKey is FRCZUIYVBOPVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c23-15-9-7-14(8-10-15)22(30)25-11-3-6-20(29)31-13-19(28)16(12-24)21-26-17-4-1-2-5-18(17)27-21/h1-2,4-5,7-10,28H,3,6,11,13H2,(H,25,30)(H,26,27).
What are the key properties of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(4-chlorobenzoyl)amino]butanoate?
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(4-chlorobenzoyl)amino]butanoate has a molecular weight of 438.87 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-[(4-chlorobenzoyl)amino]butanoate is sourced from PubChem (CID 2535737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).