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

C21H14BrN3O4 — CID 135466156

IUPAC[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OC/C(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)/b17-14-
InChIKeyIQSBQFIUCFCSKG-VKAVYKQESA-N
MW452.26 g/mol
LogP5.03
Rot. Bonds4

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

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 135466156) has the molecular formula C21H14BrN3O4 and a molecular weight of 452.26 g/mol. Its IUPAC name is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
PubChem CID135466156
Molecular FormulaC21H14BrN3O4
Molecular Weight452.26 g/mol
Exact Mass451.02
IUPAC Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OC/C(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)/b17-14-
InChIKeyIQSBQFIUCFCSKG-VKAVYKQESA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 135466156) is [(Z)-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 [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)oc2ccc(Br)cc12.
What is the InChIKey of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is IQSBQFIUCFCSKG-VKAVYKQESA-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)/b17-14-.
What are the key properties of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
[(Z)-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 [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 135466156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).