[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate

C22H16N4O4 — CID 136704863

IUPAC[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
SMILESCc1oc(-c2ccccc2)nc1C(=O)OCC(O)=C(C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H16N4O4/c1-13-19(26-21(30-13)14-7-3-2-4-8-14)22(28)29-12-18(27)15(11-23)20-24-16-9-5-6-10-17(16)25-20/h2-10,27H,12H2,1H3,(H,24,25)
InChIKeyULLOVJKFYRZAIS-UHFFFAOYSA-N
MW400.39 g/mol
LogP4.18
Rot. Bonds5

About [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate (PubChem CID 136704863) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
PubChem CID136704863
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
SMILESCc1oc(-c2ccccc2)nc1C(=O)OCC(O)=C(C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H16N4O4/c1-13-19(26-21(30-13)14-7-3-2-4-8-14)22(28)29-12-18(27)15(11-23)20-24-16-9-5-6-10-17(16)25-20/h2-10,27H,12H2,1H3,(H,24,25)
InChIKeyULLOVJKFYRZAIS-UHFFFAOYSA-N
XLogP4.18
TPSA125.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.18
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 [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate 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

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4,5-trimethylfuran-3-carboxylate
CID 135599191
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate
CID 135466317
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 135765570
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4-dimethoxybenzoate
CID 4013226
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate
CID 137265746
[(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] 4-(difluoromethoxy)-3-methoxybenzoate
CID 135788519
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 135828476
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate
CID 3948705
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 135719919
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylbutanoate
CID 4010403

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
The IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate (CID 136704863) is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate is Cc1oc(-c2ccccc2)nc1C(=O)OCC(O)=C(C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
The InChIKey is ULLOVJKFYRZAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4/c1-13-19(26-21(30-13)14-7-3-2-4-8-14)22(28)29-12-18(27)15(11-23)20-24-16-9-5-6-10-17(16)25-20/h2-10,27H,12H2,1H3,(H,24,25).
What are the key properties of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate has a molecular weight of 400.39 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 136704863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).