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

C19H15N3O4 — CID 135474062

IUPAC[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate
SMILESN#C/C(=C(/O)COC(=O)COc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H15N3O4/c20-10-14(19-21-15-8-4-5-9-16(15)22-19)17(23)11-26-18(24)12-25-13-6-2-1-3-7-13/h1-9,23H,11-12H2,(H,21,22)/b17-14-
InChIKeyJCDHLUZCGVXJSD-VKAVYKQESA-N
MW349.35 g/mol
LogP2.98
Rot. Bonds6

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

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate (PubChem CID 135474062) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate.

Molecular Properties

Compound Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate
PubChem CID135474062
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate
SMILESN#C/C(=C(/O)COC(=O)COc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H15N3O4/c20-10-14(19-21-15-8-4-5-9-16(15)22-19)17(23)11-26-18(24)12-25-13-6-2-1-3-7-13/h1-9,23H,11-12H2,(H,21,22)/b17-14-
InChIKeyJCDHLUZCGVXJSD-VKAVYKQESA-N
XLogP2.98
TPSA108.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.98
H-Bond Donors ≤ 52
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-phenoxyacetate 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] 2-methoxyacetate
CID 2396505
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,6-dimethylphenoxy)acetate
CID 135466150
[(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
[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-acetyl-2-methoxyphenoxy)acetate
CID 4299582
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(benzimidazol-1-yl)acetate
CID 135427148
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-propoxybenzoate
CID 135845693
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate
CID 135809742
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate
CID 3454388
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 135719919
[(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 [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate?
The IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate (CID 135474062) is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate.
What is the SMILES notation for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate?
The canonical SMILES for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate is N#C/C(=C(/O)COC(=O)COc1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate?
The InChIKey is JCDHLUZCGVXJSD-VKAVYKQESA-N. The full InChI is InChI=1S/C19H15N3O4/c20-10-14(19-21-15-8-4-5-9-16(15)22-19)17(23)11-26-18(24)12-25-13-6-2-1-3-7-13/h1-9,23H,11-12H2,(H,21,22)/b17-14-.
What are the key properties of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate?
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate has a molecular weight of 349.35 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 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-phenoxyacetate is sourced from PubChem (CID 135474062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).