[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4,5-trimethylfuran-3-carboxylate

C19H17N3O4 — CID 135599191

IUPAC[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4,5-trimethylfuran-3-carboxylate
SMILESCc1oc(C)c(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C19H17N3O4/c1-10-11(2)26-12(3)17(10)19(24)25-9-16(23)13(8-20)18-21-14-6-4-5-7-15(14)22-18/h4-7,23H,9H2,1-3H3,(H,21,22)/b16-13-
InChIKeyXVRPDOCWYYASFQ-SSZFMOIBSA-N
MW351.36 g/mol
LogP3.73
Rot. Bonds4

About [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4,5-trimethylfuran-3-carboxylate

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4,5-trimethylfuran-3-carboxylate (PubChem CID 135599191) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4,5-trimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4,5-trimethylfuran-3-carboxylate
PubChem CID135599191
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4,5-trimethylfuran-3-carboxylate
SMILESCc1oc(C)c(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C19H17N3O4/c1-10-11(2)26-12(3)17(10)19(24)25-9-16(23)13(8-20)18-21-14-6-4-5-7-15(14)22-18/h4-7,23H,9H2,1-3H3,(H,21,22)/b16-13-
InChIKeyXVRPDOCWYYASFQ-SSZFMOIBSA-N
XLogP3.73
TPSA112.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.73
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] 2,4,5-trimethylfuran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 136704863
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 135765570
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 135828476
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate
CID 135466317
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 3905005
[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] 4-bromobenzoate
CID 137265746
[(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] 3,4,5-trimethoxybenzoate
CID 3948705
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4-dimethoxybenzoate
CID 4013226
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylbutanoate
CID 4010403
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 135719919

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4,5-trimethylfuran-3-carboxylate?
The IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4,5-trimethylfuran-3-carboxylate (CID 135599191) is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4,5-trimethylfuran-3-carboxylate.
What is the SMILES notation for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4,5-trimethylfuran-3-carboxylate?
The canonical SMILES for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4,5-trimethylfuran-3-carboxylate is Cc1oc(C)c(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1C.
What is the InChIKey of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4,5-trimethylfuran-3-carboxylate?
The InChIKey is XVRPDOCWYYASFQ-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-10-11(2)26-12(3)17(10)19(24)25-9-16(23)13(8-20)18-21-14-6-4-5-7-15(14)22-18/h4-7,23H,9H2,1-3H3,(H,21,22)/b16-13-.
What are the key properties of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4,5-trimethylfuran-3-carboxylate?
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4,5-trimethylfuran-3-carboxylate has a molecular weight of 351.36 g/mol, XLogP of 3.73, 4 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] 2,4,5-trimethylfuran-3-carboxylate is sourced from PubChem (CID 135599191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).