[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-phenylquinoline-4-carboxylate

C28H20N4O3 — CID 135765570

About [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-phenylquinoline-4-carboxylate

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-phenylquinoline-4-carboxylate (PubChem CID 135765570) has the molecular formula C28H20N4O3 and a molecular weight of 460.49 g/mol. Its IUPAC name is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-phenylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-phenylquinoline-4-carboxylate
• PubChem CID: 135765570
• Molecular Formula: C28H20N4O3
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.15
• IUPAC Name: [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-phenylquinoline-4-carboxylate
• SMILES: Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C28H20N4O3/c1-17-25(19-11-5-6-12-21(19)30-26(17)18-9-3-2-4-10-18)28(34)35-16-24(33)20(15-29)27-31-22-13-7-8-14-23(22)32-27/h2-14,33H,16H2,1H3,(H,31,32)/b24-20-
• InChIKey: TZNPZUQPLRGVME-GFMRDNFCSA-N
• XLogP: 5.74
• TPSA: 111.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
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 [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-phenylquinoline-4-carboxylate?

The IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-phenylquinoline-4-carboxylate (CID 135765570) is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-phenylquinoline-4-carboxylate.

What is the SMILES notation for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-phenylquinoline-4-carboxylate?

The canonical SMILES for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-phenylquinoline-4-carboxylate is Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1.

What is the InChIKey of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-phenylquinoline-4-carboxylate?

The InChIKey is TZNPZUQPLRGVME-GFMRDNFCSA-N. The full InChI is InChI=1S/C28H20N4O3/c1-17-25(19-11-5-6-12-21(19)30-26(17)18-9-3-2-4-10-18)28(34)35-16-24(33)20(15-29)27-31-22-13-7-8-14-23(22)32-27/h2-14,33H,16H2,1H3,(H,31,32)/b24-20-.

What are the key properties of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-phenylquinoline-4-carboxylate?

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-phenylquinoline-4-carboxylate has a molecular weight of 460.49 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 135765570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).