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

C28H20IN3O2 — CID 126388360

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

(Z)-2-(1H-benzimidazol-2-yl)-3-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile (PubChem CID 126388360) has the molecular formula C28H20IN3O2 and a molecular weight of 557.39 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(1H-benzimidazol-2-yl)-3-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
• PubChem CID: 126388360
• Molecular Formula: C28H20IN3O2
• Molecular Weight: 557.39 g/mol
• Exact Mass: 557.06
• IUPAC Name: (Z)-2-(1H-benzimidazol-2-yl)-3-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
• SMILES: COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C28H20IN3O2/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)/b21-13-
• InChIKey: HLFIYELQFQBJOE-BKUYFWCQSA-N
• XLogP: 6.97
• 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	557.39
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile (CID 126388360) is (Z)-2-(1H-benzimidazol-2-yl)-3-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile.

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

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

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

The InChIKey is HLFIYELQFQBJOE-BKUYFWCQSA-N. The full InChI is InChI=1S/C28H20IN3O2/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)/b21-13-.

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

(Z)-2-(1H-benzimidazol-2-yl)-3-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile has a molecular weight of 557.39 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1H-benzimidazol-2-yl)-3-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 126388360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).