2-(1H-benzimidazol-2-yl)-3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile

C28H20BrN3O2 — CID 4057868

About 2-(1H-benzimidazol-2-yl)-3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile (PubChem CID 4057868) has the molecular formula C28H20BrN3O2 and a molecular weight of 510.39 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
• PubChem CID: 4057868
• Molecular Formula: C28H20BrN3O2
• Molecular Weight: 510.39 g/mol
• Exact Mass: 509.07
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
• SMILES: COc1cc(C=C(C#N)c2nc3ccccc3[nH]2)cc(Br)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C28H20BrN3O2/c1-33-26-15-18(13-21(16-30)28-31-24-11-4-5-12-25(24)32-28)14-23(29)27(26)34-17-20-9-6-8-19-7-2-3-10-22(19)20/h2-15H,17H2,1H3,(H,31,32)
• InChIKey: FJHDYAOLSFUQOZ-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 70.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.39
LogP ≤ 5	7.13
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 2-(1H-benzimidazol-2-yl)-3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile (CID 4057868) is 2-(1H-benzimidazol-2-yl)-3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile is COc1cc(C=C(C#N)c2nc3ccccc3[nH]2)cc(Br)c1OCc1cccc2ccccc12.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile?

The InChIKey is FJHDYAOLSFUQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrN3O2/c1-33-26-15-18(13-21(16-30)28-31-24-11-4-5-12-25(24)32-28)14-23(29)27(26)34-17-20-9-6-8-19-7-2-3-10-22(19)20/h2-15H,17H2,1H3,(H,31,32).

What are the key properties of 2-(1H-benzimidazol-2-yl)-3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile?

2-(1H-benzimidazol-2-yl)-3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile has a molecular weight of 510.39 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 4057868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).