2-(1H-benzimidazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile

C19H17N3O2 — CID 2851255

IUPAC2-(1H-benzimidazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccc(C=C(C#N)c2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C19H17N3O2/c1-3-24-17-9-8-13(11-18(17)23-2)10-14(12-20)19-21-15-6-4-5-7-16(15)22-19/h4-11H,3H2,1-2H3,(H,21,22)
InChIKeySEEPOTKWXJUZSV-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.03
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile (PubChem CID 2851255) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
PubChem CID2851255
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name2-(1H-benzimidazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccc(C=C(C#N)c2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C19H17N3O2/c1-3-24-17-9-8-13(11-18(17)23-2)10-14(12-20)19-21-15-6-4-5-7-16(15)22-19/h4-11H,3H2,1-2H3,(H,21,22)
InChIKeySEEPOTKWXJUZSV-UHFFFAOYSA-N
XLogP4.03
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile (CID 2851255) is 2-(1H-benzimidazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile is CCOc1ccc(C=C(C#N)c2nc3ccccc3[nH]2)cc1OC.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile?
The InChIKey is SEEPOTKWXJUZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-3-24-17-9-8-13(11-18(17)23-2)10-14(12-20)19-21-15-6-4-5-7-16(15)22-19/h4-11H,3H2,1-2H3,(H,21,22).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile has a molecular weight of 319.36 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 2851255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).