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

C20H15N5O3 — CID 135427148

IUPAC[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(benzimidazol-1-yl)acetate
SMILESN#C/C(=C(/O)COC(=O)Cn1cnc2ccccc21)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H15N5O3/c21-9-13(20-23-14-5-1-2-6-15(14)24-20)18(26)11-28-19(27)10-25-12-22-16-7-3-4-8-17(16)25/h1-8,12,26H,10-11H2,(H,23,24)/b18-13-
InChIKeyKHLFJKUDZZWLME-AQTBWJFISA-N
MW373.37 g/mol
LogP2.95
Rot. Bonds5

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

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(benzimidazol-1-yl)acetate (PubChem CID 135427148) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(benzimidazol-1-yl)acetate.

Molecular Properties

Compound Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(benzimidazol-1-yl)acetate
PubChem CID135427148
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(benzimidazol-1-yl)acetate
SMILESN#C/C(=C(/O)COC(=O)Cn1cnc2ccccc21)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H15N5O3/c21-9-13(20-23-14-5-1-2-6-15(14)24-20)18(26)11-28-19(27)10-25-12-22-16-7-3-4-8-17(16)25/h1-8,12,26H,10-11H2,(H,23,24)/b18-13-
InChIKeyKHLFJKUDZZWLME-AQTBWJFISA-N
XLogP2.95
TPSA116.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(benzimidazol-1-yl)acetate with MolForge

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Related Compounds

[(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] 2-methoxyacetate
CID 2396505
[(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-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 135847672
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 135466206
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2416177
[(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-(2-methylphenyl)acetate
CID 135701413
[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-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 136793153
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate
CID 135809742
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 135773614

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(benzimidazol-1-yl)acetate?
The IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(benzimidazol-1-yl)acetate (CID 135427148) is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(benzimidazol-1-yl)acetate.
What is the SMILES notation for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(benzimidazol-1-yl)acetate?
The canonical SMILES for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(benzimidazol-1-yl)acetate is N#C/C(=C(/O)COC(=O)Cn1cnc2ccccc21)c1nc2ccccc2[nH]1.
What is the InChIKey of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(benzimidazol-1-yl)acetate?
The InChIKey is KHLFJKUDZZWLME-AQTBWJFISA-N. The full InChI is InChI=1S/C20H15N5O3/c21-9-13(20-23-14-5-1-2-6-15(14)24-20)18(26)11-28-19(27)10-25-12-22-16-7-3-4-8-17(16)25/h1-8,12,26H,10-11H2,(H,23,24)/b18-13-.
What are the key properties of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(benzimidazol-1-yl)acetate?
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(benzimidazol-1-yl)acetate has a molecular weight of 373.37 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-(benzimidazol-1-yl)acetate is sourced from PubChem (CID 135427148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).