2-(2-ethoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonitrile

C19H15N3O2 — CID 88707610

IUPAC2-(2-ethoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonitrile
SMILESC#CCOc1ccc(-c2nc3ccc(C#N)cc3[nH]2)c(OCC)c1
InChIInChI=1S/C19H15N3O2/c1-3-9-24-14-6-7-15(18(11-14)23-4-2)19-21-16-8-5-13(12-20)10-17(16)22-19/h1,5-8,10-11H,4,9H2,2H3,(H,21,22)
InChIKeyCJGAHEXUZUXIFH-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.51
Rot. Bonds5

About 2-(2-ethoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonitrile

2-(2-ethoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonitrile (PubChem CID 88707610) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-(2-ethoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(2-ethoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonitrile
PubChem CID88707610
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Name2-(2-ethoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonitrile
SMILESC#CCOc1ccc(-c2nc3ccc(C#N)cc3[nH]2)c(OCC)c1
InChIInChI=1S/C19H15N3O2/c1-3-9-24-14-6-7-15(18(11-14)23-4-2)19-21-16-8-5-13(12-20)10-17(16)22-19/h1,5-8,10-11H,4,9H2,2H3,(H,21,22)
InChIKeyCJGAHEXUZUXIFH-UHFFFAOYSA-N
XLogP3.51
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-(2-ethoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonitrile (CID 88707610) is 2-(2-ethoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(2-ethoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(2-ethoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonitrile is C#CCOc1ccc(-c2nc3ccc(C#N)cc3[nH]2)c(OCC)c1.
What is the InChIKey of 2-(2-ethoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonitrile?
The InChIKey is CJGAHEXUZUXIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2/c1-3-9-24-14-6-7-15(18(11-14)23-4-2)19-21-16-8-5-13(12-20)10-17(16)22-19/h1,5-8,10-11H,4,9H2,2H3,(H,21,22).
What are the key properties of 2-(2-ethoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonitrile?
2-(2-ethoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonitrile has a molecular weight of 317.35 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 88707610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).