3-(3,4-diethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C25H27N3O2 — CID 3517663

About 3-(3,4-diethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile

3-(3,4-diethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 3517663) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-(3,4-diethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(3,4-diethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 3517663
• Molecular Formula: C25H27N3O2
• Molecular Weight: 401.51 g/mol
• Exact Mass: 401.21
• IUPAC Name: 3-(3,4-diethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: C=CCc1cc(C=C(C#N)c2nc3cc(C)c(C)cc3[nH]2)cc(OCC)c1OCC
• InChI: InChI=1S/C25H27N3O2/c1-6-9-19-12-18(14-23(29-7-2)24(19)30-8-3)13-20(15-26)25-27-21-10-16(4)17(5)11-22(21)28-25/h6,10-14H,1,7-9H2,2-5H3,(H,27,28)
• InChIKey: VDDPJKNDMWAUIN-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 70.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.51
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of 3-(3,4-diethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 3517663) is 3-(3,4-diethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for 3-(3,4-diethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The canonical SMILES for 3-(3,4-diethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is C=CCc1cc(C=C(C#N)c2nc3cc(C)c(C)cc3[nH]2)cc(OCC)c1OCC.

What is the InChIKey of 3-(3,4-diethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The InChIKey is VDDPJKNDMWAUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-6-9-19-12-18(14-23(29-7-2)24(19)30-8-3)13-20(15-26)25-27-21-10-16(4)17(5)11-22(21)28-25/h6,10-14H,1,7-9H2,2-5H3,(H,27,28).

What are the key properties of 3-(3,4-diethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

3-(3,4-diethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 401.51 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-diethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 3517663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).