[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate

C23H16Cl2N4O4 — CID 3454388

About [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate (PubChem CID 3454388) has the molecular formula C23H16Cl2N4O4 and a molecular weight of 483.31 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate.

Molecular Properties

• Compound Name: [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate
• PubChem CID: 3454388
• Molecular Formula: C23H16Cl2N4O4
• Molecular Weight: 483.31 g/mol
• Exact Mass: 482.05
• IUPAC Name: [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate
• SMILES: Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(O)=C(C#N)c3nc4ccccc4[nH]3)c2n1
• InChI: InChI=1S/C23H16Cl2N4O4/c1-12-6-7-13-15(24)8-16(25)22(21(13)27-12)33-11-20(31)32-10-19(30)14(9-26)23-28-17-4-2-3-5-18(17)29-23/h2-8,30H,10-11H2,1H3,(H,28,29)
• InChIKey: GFXWYOGPWPIATJ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 121.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.31
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate?

The IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate (CID 3454388) is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate.

What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate?

The canonical SMILES for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate is Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(O)=C(C#N)c3nc4ccccc4[nH]3)c2n1.

What is the InChIKey of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate?

The InChIKey is GFXWYOGPWPIATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N4O4/c1-12-6-7-13-15(24)8-16(25)22(21(13)27-12)33-11-20(31)32-10-19(30)14(9-26)23-28-17-4-2-3-5-18(17)29-23/h2-8,30H,10-11H2,1H3,(H,28,29).

What are the key properties of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate?

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate has a molecular weight of 483.31 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetate is sourced from PubChem (CID 3454388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).