[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate

C24H25N3O4 — CID 5202838

About [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate (PubChem CID 5202838) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate.

Molecular Properties

• Compound Name: [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
• PubChem CID: 5202838
• Molecular Formula: C24H25N3O4
• Molecular Weight: 419.48 g/mol
• Exact Mass: 419.18
• IUPAC Name: [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
• SMILES: CC(C)c1cc(C(=O)OCC(O)=C(C#N)c2nc3ccccc3[nH]2)c(O)c(C(C)C)c1
• InChI: InChI=1S/C24H25N3O4/c1-13(2)15-9-16(14(3)4)22(29)17(10-15)24(30)31-12-21(28)18(11-25)23-26-19-7-5-6-8-20(19)27-23/h5-10,13-14,28-29H,12H2,1-4H3,(H,26,27)
• InChIKey: YFCVHTCOTIXSGF-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 119.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.48
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-hydroxy-3,5-di(propan-2-yl)benzoate?

The IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate (CID 5202838) is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate.

What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate?

The canonical SMILES for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate is CC(C)c1cc(C(=O)OCC(O)=C(C#N)c2nc3ccccc3[nH]2)c(O)c(C(C)C)c1.

What is the InChIKey of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate?

The InChIKey is YFCVHTCOTIXSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-13(2)15-9-16(14(3)4)22(29)17(10-15)24(30)31-12-21(28)18(11-25)23-26-19-7-5-6-8-20(19)27-23/h5-10,13-14,28-29H,12H2,1-4H3,(H,26,27).

What are the key properties of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate?

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate has a molecular weight of 419.48 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate is sourced from PubChem (CID 5202838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).