[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-chlorobenzoate

C18H11BrClN3O3 — CID 137266451

IUPAC[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-chlorobenzoate
SMILESN#C/C(=C(\O)COC(=O)c1cc(Br)ccc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H11BrClN3O3/c19-10-5-6-13(20)11(7-10)18(25)26-9-16(24)12(8-21)17-22-14-3-1-2-4-15(14)23-17/h1-7,24H,9H2,(H,22,23)/b16-12+
InChIKeyCKXYEPLJTDYPRD-FOWTUZBSSA-N
MW432.66 g/mol
LogP4.63
Rot. Bonds4

About [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-chlorobenzoate

[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-chlorobenzoate (PubChem CID 137266451) has the molecular formula C18H11BrClN3O3 and a molecular weight of 432.66 g/mol. Its IUPAC name is [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-chlorobenzoate
PubChem CID137266451
Molecular FormulaC18H11BrClN3O3
Molecular Weight432.66 g/mol
Exact Mass430.97
IUPAC Name[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-chlorobenzoate
SMILESN#C/C(=C(\O)COC(=O)c1cc(Br)ccc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H11BrClN3O3/c19-10-5-6-13(20)11(7-10)18(25)26-9-16(24)12(8-21)17-22-14-3-1-2-4-15(14)23-17/h1-7,24H,9H2,(H,22,23)/b16-12+
InChIKeyCKXYEPLJTDYPRD-FOWTUZBSSA-N
XLogP4.63
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.66
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-hydroxybenzoate
CID 2365241
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate
CID 137265746
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 4282209
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-chloro-4-nitrobenzoate
CID 5121446
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 3347920
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1-hydroxynaphthalene-2-carboxylate
CID 135419076
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 2400006
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-chloro-4,5-dimethoxybenzoate
CID 135591626
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 135724713
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 137271605
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-oxo-1H-quinoline-2-carboxylate
CID 135596701
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-chlorobenzoate?
The IUPAC name of [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-chlorobenzoate (CID 137266451) is [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-chlorobenzoate.
What is the SMILES notation for [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-chlorobenzoate?
The canonical SMILES for [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-chlorobenzoate is N#C/C(=C(\O)COC(=O)c1cc(Br)ccc1Cl)c1nc2ccccc2[nH]1.
What is the InChIKey of [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-chlorobenzoate?
The InChIKey is CKXYEPLJTDYPRD-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H11BrClN3O3/c19-10-5-6-13(20)11(7-10)18(25)26-9-16(24)12(8-21)17-22-14-3-1-2-4-15(14)23-17/h1-7,24H,9H2,(H,22,23)/b16-12+.
What are the key properties of [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-chlorobenzoate?
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-chlorobenzoate has a molecular weight of 432.66 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 137266451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).