3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C29H26ClN3O2 — CID 5017514

About 3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 5017514) has the molecular formula C29H26ClN3O2 and a molecular weight of 484.00 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 5017514
• Molecular Formula: C29H26ClN3O2
• Molecular Weight: 484.00 g/mol
• Exact Mass: 483.17
• IUPAC Name: 3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: C=CCc1cc(C=C(C#N)c2nc3ccc(C)cc3[nH]2)cc(OCC)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C29H26ClN3O2/c1-4-6-22-14-21(15-23(17-31)29-32-25-12-7-19(3)13-26(25)33-29)16-27(34-5-2)28(22)35-18-20-8-10-24(30)11-9-20/h4,7-16H,1,5-6,18H2,2-3H3,(H,32,33)
• InChIKey: YIZUOMIZXMRUST-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 70.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.00
LogP ≤ 5	7.30
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-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of 3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 5017514) is 3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for 3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The canonical SMILES for 3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is C=CCc1cc(C=C(C#N)c2nc3ccc(C)cc3[nH]2)cc(OCC)c1OCc1ccc(Cl)cc1.

What is the InChIKey of 3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The InChIKey is YIZUOMIZXMRUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O2/c1-4-6-22-14-21(15-23(17-31)29-32-25-12-7-19(3)13-26(25)33-29)16-27(34-5-2)28(22)35-18-20-8-10-24(30)11-9-20/h4,7-16H,1,5-6,18H2,2-3H3,(H,32,33).

What are the key properties of 3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 484.00 g/mol, XLogP of 7.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 5017514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).