(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C21H20ClN3O2 — CID 110533604

About (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 110533604) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 110533604
• Molecular Formula: C21H20ClN3O2
• Molecular Weight: 381.86 g/mol
• Exact Mass: 381.12
• IUPAC Name: (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: CCOc1c(Cl)cc(/C=C(/C#N)c2nc3cc(C)c(C)cc3[nH]2)cc1OC
• InChI: InChI=1S/C21H20ClN3O2/c1-5-27-20-16(22)9-14(10-19(20)26-4)8-15(11-23)21-24-17-6-12(2)13(3)7-18(17)25-21/h6-10H,5H2,1-4H3,(H,24,25)/b15-8-
• InChIKey: CLTLHCKTGJJSPV-NVNXTCNLSA-N
• XLogP: 5.30
• TPSA: 70.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.86
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 110533604) is (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is CCOc1c(Cl)cc(/C=C(/C#N)c2nc3cc(C)c(C)cc3[nH]2)cc1OC.

What is the InChIKey of (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The InChIKey is CLTLHCKTGJJSPV-NVNXTCNLSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-5-27-20-16(22)9-14(10-19(20)26-4)8-15(11-23)21-24-17-6-12(2)13(3)7-18(17)25-21/h6-10H,5H2,1-4H3,(H,24,25)/b15-8-.

What are the key properties of (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 381.86 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 110533604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).