(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile

C28H20N4O4 — CID 126396759

About (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile

(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile (PubChem CID 126396759) has the molecular formula C28H20N4O4 and a molecular weight of 476.49 g/mol. Its IUPAC name is (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
• PubChem CID: 126396759
• Molecular Formula: C28H20N4O4
• Molecular Weight: 476.49 g/mol
• Exact Mass: 476.15
• IUPAC Name: (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
• SMILES: COc1ccc2nc(/C(C#N)=C\c3c(OCc4cccc([N+](=O)[O-])c4)ccc4ccccc34)[nH]c2c1
• InChI: InChI=1S/C28H20N4O4/c1-35-22-10-11-25-26(15-22)31-28(30-25)20(16-29)14-24-23-8-3-2-6-19(23)9-12-27(24)36-17-18-5-4-7-21(13-18)32(33)34/h2-15H,17H2,1H3,(H,30,31)/b20-14-
• InChIKey: OBBOTPQNTDMQCU-ZHZULCJRSA-N
• XLogP: 6.28
• TPSA: 114.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.49
LogP ≤ 5	6.28
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-(6-methoxy-1H-benzimidazol-2-yl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile?

The IUPAC name of (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile (CID 126396759) is (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile.

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

The canonical SMILES for (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile is COc1ccc2nc(/C(C#N)=C\c3c(OCc4cccc([N+](=O)[O-])c4)ccc4ccccc34)[nH]c2c1.

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

The InChIKey is OBBOTPQNTDMQCU-ZHZULCJRSA-N. The full InChI is InChI=1S/C28H20N4O4/c1-35-22-10-11-25-26(15-22)31-28(30-25)20(16-29)14-24-23-8-3-2-6-19(23)9-12-27(24)36-17-18-5-4-7-21(13-18)32(33)34/h2-15H,17H2,1H3,(H,30,31)/b20-14-.

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

(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile has a molecular weight of 476.49 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile is sourced from PubChem (CID 126396759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).