[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate

C21H14BrN3O4 — CID 2399281

IUPAC[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(O)=C(C#N)c2nc3ccccc3[nH]2)oc2ccc(Br)cc12
InChIInChI=1S/C21H14BrN3O4/c1-11-13-8-12(22)6-7-18(13)29-19(11)21(27)28-10-17(26)14(9-23)20-24-15-4-2-3-5-16(15)25-20/h2-8,26H,10H2,1H3,(H,24,25)
InChIKeyIQSBQFIUCFCSKG-UHFFFAOYSA-N
MW452.26 g/mol
LogP5.03
Rot. Bonds4

About [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 2399281) has the molecular formula C21H14BrN3O4 and a molecular weight of 452.26 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
PubChem CID2399281
Molecular FormulaC21H14BrN3O4
Molecular Weight452.26 g/mol
Exact Mass451.02
IUPAC Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(O)=C(C#N)c2nc3ccccc3[nH]2)oc2ccc(Br)cc12
InChIInChI=1S/C21H14BrN3O4/c1-11-13-8-12(22)6-7-18(13)29-19(11)21(27)28-10-17(26)14(9-23)20-24-15-4-2-3-5-16(15)25-20/h2-8,26H,10H2,1H3,(H,24,25)
InChIKeyIQSBQFIUCFCSKG-UHFFFAOYSA-N
XLogP5.03
TPSA112.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.26
LogP ≤ 55.03
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 [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 2399281) is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(O)=C(C#N)c2nc3ccccc3[nH]2)oc2ccc(Br)cc12.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is IQSBQFIUCFCSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O4/c1-11-13-8-12(22)6-7-18(13)29-19(11)21(27)28-10-17(26)14(9-23)20-24-15-4-2-3-5-16(15)25-20/h2-8,26H,10H2,1H3,(H,24,25).
What are the key properties of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 452.26 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2399281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).