(Z)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C25H20ClN3O2 — CID 50885925

About (Z)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(Z)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 50885925) has the molecular formula C25H20ClN3O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is (Z)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 50885925
• Molecular Formula: C25H20ClN3O2
• Molecular Weight: 429.91 g/mol
• Exact Mass: 429.12
• IUPAC Name: (Z)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: COc1cccc(/C=C(/C#N)c2nc3ccc(C)cc3[nH]2)c1OCc1ccccc1Cl
• InChI: InChI=1S/C25H20ClN3O2/c1-16-10-11-21-22(12-16)29-25(28-21)19(14-27)13-17-7-5-9-23(30-2)24(17)31-15-18-6-3-4-8-20(18)26/h3-13H,15H2,1-2H3,(H,28,29)/b19-13-
• InChIKey: NLDIBWGLBWJNAS-UYRXBGFRSA-N
• XLogP: 6.18
• TPSA: 70.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.91
LogP ≤ 5	6.18
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-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 50885925) is (Z)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

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

The canonical SMILES for (Z)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is COc1cccc(/C=C(/C#N)c2nc3ccc(C)cc3[nH]2)c1OCc1ccccc1Cl.

What is the InChIKey of (Z)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The InChIKey is NLDIBWGLBWJNAS-UYRXBGFRSA-N. The full InChI is InChI=1S/C25H20ClN3O2/c1-16-10-11-21-22(12-16)29-25(28-21)19(14-27)13-17-7-5-9-23(30-2)24(17)31-15-18-6-3-4-8-20(18)26/h3-13H,15H2,1-2H3,(H,28,29)/b19-13-.

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

(Z)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 429.91 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 50885925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).