(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)prop-2-enenitrile

C24H18N4O4 — CID 110530972

About (Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)prop-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)prop-2-enenitrile (PubChem CID 110530972) has the molecular formula C24H18N4O4 and a molecular weight of 426.43 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)prop-2-enenitrile
• PubChem CID: 110530972
• Molecular Formula: C24H18N4O4
• Molecular Weight: 426.43 g/mol
• Exact Mass: 426.13
• IUPAC Name: (Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)prop-2-enenitrile
• SMILES: COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1OCc1ccccc1
• InChI: InChI=1S/C24H18N4O4/c1-31-22-13-17(11-18(14-25)24-26-19-9-5-6-10-20(19)27-24)12-21(28(29)30)23(22)32-15-16-7-3-2-4-8-16/h2-13H,15H2,1H3,(H,26,27)/b18-11-
• InChIKey: WSTVVLBWVVNSLC-WQRHYEAKSA-N
• XLogP: 5.12
• TPSA: 114.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.43
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)prop-2-enenitrile?

The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)prop-2-enenitrile (CID 110530972) is (Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)prop-2-enenitrile.

What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)prop-2-enenitrile?

The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1OCc1ccccc1.

What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)prop-2-enenitrile?

The InChIKey is WSTVVLBWVVNSLC-WQRHYEAKSA-N. The full InChI is InChI=1S/C24H18N4O4/c1-31-22-13-17(11-18(14-25)24-26-19-9-5-6-10-20(19)27-24)12-21(28(29)30)23(22)32-15-16-7-3-2-4-8-16/h2-13H,15H2,1H3,(H,26,27)/b18-11-.

What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)prop-2-enenitrile?

(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)prop-2-enenitrile has a molecular weight of 426.43 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 110530972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).