(Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile

C27H25N3O2 — CID 110531139

About (Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile

(Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 110531139) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is (Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile
• PubChem CID: 110531139
• Molecular Formula: C27H25N3O2
• Molecular Weight: 423.52 g/mol
• Exact Mass: 423.19
• IUPAC Name: (Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile
• SMILES: COc1cccc(/C=C(/C#N)c2nc3cc(C)c(C)cc3[nH]2)c1OCc1cccc(C)c1
• InChI: InChI=1S/C27H25N3O2/c1-17-7-5-8-20(11-17)16-32-26-21(9-6-10-25(26)31-4)14-22(15-28)27-29-23-12-18(2)19(3)13-24(23)30-27/h5-14H,16H2,1-4H3,(H,29,30)/b22-14-
• InChIKey: LSDJDDITDLNEIZ-HMAPJEAMSA-N
• XLogP: 6.14
• TPSA: 70.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.52
LogP ≤ 5	6.14
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)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile?

The IUPAC name of (Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile (CID 110531139) is (Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile.

What is the SMILES notation for (Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile?

The canonical SMILES for (Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile is COc1cccc(/C=C(/C#N)c2nc3cc(C)c(C)cc3[nH]2)c1OCc1cccc(C)c1.

What is the InChIKey of (Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile?

The InChIKey is LSDJDDITDLNEIZ-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-17-7-5-8-20(11-17)16-32-26-21(9-6-10-25(26)31-4)14-22(15-28)27-29-23-12-18(2)19(3)13-24(23)30-27/h5-14H,16H2,1-4H3,(H,29,30)/b22-14-.

What are the key properties of (Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile?

(Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 423.52 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 110531139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).