3-[6-[[2-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxyacetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid

C26H23ClN4O4 — CID 87806001

About 3-[6-[[2-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxyacetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid

3-[6-[[2-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxyacetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid (PubChem CID 87806001) has the molecular formula C26H23ClN4O4 and a molecular weight of 490.95 g/mol. Its IUPAC name is 3-[6-[[2-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxyacetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 3-[6-[[2-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxyacetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
• PubChem CID: 87806001
• Molecular Formula: C26H23ClN4O4
• Molecular Weight: 490.95 g/mol
• Exact Mass: 490.14
• IUPAC Name: 3-[6-[[2-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxyacetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
• SMILES: C/C(=N/OCC(=O)Nc1ccc2ncn(C(CC(=O)O)c3ccccc3)c2c1)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H23ClN4O4/c1-17(18-7-9-20(27)10-8-18)30-35-15-25(32)29-21-11-12-22-24(13-21)31(16-28-22)23(14-26(33)34)19-5-3-2-4-6-19/h2-13,16,23H,14-15H2,1H3,(H,29,32)(H,33,34)/b30-17-
• InChIKey: RQWMIJLGZXAALF-LQNQUEJISA-N
• XLogP: 5.13
• TPSA: 105.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.95
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxyacetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid?

The IUPAC name of 3-[6-[[2-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxyacetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid (CID 87806001) is 3-[6-[[2-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxyacetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid.

What is the SMILES notation for 3-[6-[[2-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxyacetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid?

The canonical SMILES for 3-[6-[[2-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxyacetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid is C/C(=N/OCC(=O)Nc1ccc2ncn(C(CC(=O)O)c3ccccc3)c2c1)c1ccc(Cl)cc1.

What is the InChIKey of 3-[6-[[2-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxyacetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid?

The InChIKey is RQWMIJLGZXAALF-LQNQUEJISA-N. The full InChI is InChI=1S/C26H23ClN4O4/c1-17(18-7-9-20(27)10-8-18)30-35-15-25(32)29-21-11-12-22-24(13-21)31(16-28-22)23(14-26(33)34)19-5-3-2-4-6-19/h2-13,16,23H,14-15H2,1H3,(H,29,32)(H,33,34)/b30-17-.

What are the key properties of 3-[6-[[2-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxyacetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid?

3-[6-[[2-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxyacetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid has a molecular weight of 490.95 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[2-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxyacetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 87806001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).