4-[benzyl-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]carbamoyl]-2-(3-chlorophenyl)-1H-imidazole-5-carboxylic acid

C27H26ClN3O3 — CID 167163894

About 4-[benzyl-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]carbamoyl]-2-(3-chlorophenyl)-1H-imidazole-5-carboxylic acid

4-[benzyl-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]carbamoyl]-2-(3-chlorophenyl)-1H-imidazole-5-carboxylic acid (PubChem CID 167163894) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is 4-[benzyl-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]carbamoyl]-2-(3-chlorophenyl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[benzyl-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]carbamoyl]-2-(3-chlorophenyl)-1H-imidazole-5-carboxylic acid
• PubChem CID: 167163894
• Molecular Formula: C27H26ClN3O3
• Molecular Weight: 475.98 g/mol
• Exact Mass: 475.17
• IUPAC Name: 4-[benzyl-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]carbamoyl]-2-(3-chlorophenyl)-1H-imidazole-5-carboxylic acid
• SMILES: C=C/C(=C\C=C/C)CCN(Cc1ccccc1)C(=O)c1nc(-c2cccc(Cl)c2)[nH]c1C(=O)O
• InChI: InChI=1S/C27H26ClN3O3/c1-3-5-10-19(4-2)15-16-31(18-20-11-7-6-8-12-20)26(32)23-24(27(33)34)30-25(29-23)21-13-9-14-22(28)17-21/h3-14,17H,2,15-16,18H2,1H3,(H,29,30)(H,33,34)/b5-3-,19-10+
• InChIKey: XGSXBLZNXFACIC-PKEKQXBBSA-N
• XLogP: 6.15
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.98
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]carbamoyl]-2-(3-chlorophenyl)-1H-imidazole-5-carboxylic acid?

The IUPAC name of 4-[benzyl-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]carbamoyl]-2-(3-chlorophenyl)-1H-imidazole-5-carboxylic acid (CID 167163894) is 4-[benzyl-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]carbamoyl]-2-(3-chlorophenyl)-1H-imidazole-5-carboxylic acid.

What is the SMILES notation for 4-[benzyl-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]carbamoyl]-2-(3-chlorophenyl)-1H-imidazole-5-carboxylic acid?

The canonical SMILES for 4-[benzyl-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]carbamoyl]-2-(3-chlorophenyl)-1H-imidazole-5-carboxylic acid is C=C/C(=C\C=C/C)CCN(Cc1ccccc1)C(=O)c1nc(-c2cccc(Cl)c2)[nH]c1C(=O)O.

What is the InChIKey of 4-[benzyl-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]carbamoyl]-2-(3-chlorophenyl)-1H-imidazole-5-carboxylic acid?

The InChIKey is XGSXBLZNXFACIC-PKEKQXBBSA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-3-5-10-19(4-2)15-16-31(18-20-11-7-6-8-12-20)26(32)23-24(27(33)34)30-25(29-23)21-13-9-14-22(28)17-21/h3-14,17H,2,15-16,18H2,1H3,(H,29,30)(H,33,34)/b5-3-,19-10+.

What are the key properties of 4-[benzyl-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]carbamoyl]-2-(3-chlorophenyl)-1H-imidazole-5-carboxylic acid?

4-[benzyl-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]carbamoyl]-2-(3-chlorophenyl)-1H-imidazole-5-carboxylic acid has a molecular weight of 475.98 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]carbamoyl]-2-(3-chlorophenyl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 167163894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).