3-(2-chlorophenyl)-5-methyl-N-(4-phenyldiazenylnaphthalen-1-yl)-1,2-oxazole-4-carboxamide

C27H19ClN4O2 — CID 46368936

About 3-(2-chlorophenyl)-5-methyl-N-(4-phenyldiazenylnaphthalen-1-yl)-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-5-methyl-N-(4-phenyldiazenylnaphthalen-1-yl)-1,2-oxazole-4-carboxamide (PubChem CID 46368936) has the molecular formula C27H19ClN4O2 and a molecular weight of 466.93 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-N-(4-phenyldiazenylnaphthalen-1-yl)-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-5-methyl-N-(4-phenyldiazenylnaphthalen-1-yl)-1,2-oxazole-4-carboxamide
• PubChem CID: 46368936
• Molecular Formula: C27H19ClN4O2
• Molecular Weight: 466.93 g/mol
• Exact Mass: 466.12
• IUPAC Name: 3-(2-chlorophenyl)-5-methyl-N-(4-phenyldiazenylnaphthalen-1-yl)-1,2-oxazole-4-carboxamide
• SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(/N=N/c2ccccc2)c2ccccc12
• InChI: InChI=1S/C27H19ClN4O2/c1-17-25(26(32-34-17)21-13-7-8-14-22(21)28)27(33)29-23-15-16-24(20-12-6-5-11-19(20)23)31-30-18-9-3-2-4-10-18/h2-16H,1H3,(H,29,33)/b31-30+
• InChIKey: XBRGIZAAGJNOGP-NVQSTNCTSA-N
• XLogP: 8.12
• TPSA: 79.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.93
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-(4-phenyldiazenylnaphthalen-1-yl)-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-(4-phenyldiazenylnaphthalen-1-yl)-1,2-oxazole-4-carboxamide (CID 46368936) is 3-(2-chlorophenyl)-5-methyl-N-(4-phenyldiazenylnaphthalen-1-yl)-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-(2-chlorophenyl)-5-methyl-N-(4-phenyldiazenylnaphthalen-1-yl)-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-N-(4-phenyldiazenylnaphthalen-1-yl)-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(/N=N/c2ccccc2)c2ccccc12.

What is the InChIKey of 3-(2-chlorophenyl)-5-methyl-N-(4-phenyldiazenylnaphthalen-1-yl)-1,2-oxazole-4-carboxamide?

The InChIKey is XBRGIZAAGJNOGP-NVQSTNCTSA-N. The full InChI is InChI=1S/C27H19ClN4O2/c1-17-25(26(32-34-17)21-13-7-8-14-22(21)28)27(33)29-23-15-16-24(20-12-6-5-11-19(20)23)31-30-18-9-3-2-4-10-18/h2-16H,1H3,(H,29,33)/b31-30+.

What are the key properties of 3-(2-chlorophenyl)-5-methyl-N-(4-phenyldiazenylnaphthalen-1-yl)-1,2-oxazole-4-carboxamide?

3-(2-chlorophenyl)-5-methyl-N-(4-phenyldiazenylnaphthalen-1-yl)-1,2-oxazole-4-carboxamide has a molecular weight of 466.93 g/mol, XLogP of 8.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-5-methyl-N-(4-phenyldiazenylnaphthalen-1-yl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 46368936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).