N-chloro-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-N-(3,4-diethoxyphenyl)-3-oxobutanamide

C22H25Cl2N3O6 — CID 101328909

About N-chloro-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-N-(3,4-diethoxyphenyl)-3-oxobutanamide

N-chloro-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-N-(3,4-diethoxyphenyl)-3-oxobutanamide (PubChem CID 101328909) has the molecular formula C22H25Cl2N3O6 and a molecular weight of 498.36 g/mol. Its IUPAC name is N-chloro-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-N-(3,4-diethoxyphenyl)-3-oxobutanamide.

Molecular Properties

• Compound Name: N-chloro-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-N-(3,4-diethoxyphenyl)-3-oxobutanamide
• PubChem CID: 101328909
• Molecular Formula: C22H25Cl2N3O6
• Molecular Weight: 498.36 g/mol
• Exact Mass: 497.11
• IUPAC Name: N-chloro-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-N-(3,4-diethoxyphenyl)-3-oxobutanamide
• SMILES: CCOc1ccc(N(Cl)C(=O)C(/N=N/c2cc(OC)cc(Cl)c2OC)C(C)=O)cc1OCC
• InChI: InChI=1S/C22H25Cl2N3O6/c1-6-32-18-9-8-14(10-19(18)33-7-2)27(24)22(29)20(13(3)28)26-25-17-12-15(30-4)11-16(23)21(17)31-5/h8-12,20H,6-7H2,1-5H3/b26-25+
• InChIKey: LRPKODBWIOPUOO-OCEACIFDSA-N
• XLogP: 5.38
• TPSA: 99.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.36
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-chloro-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-N-(3,4-diethoxyphenyl)-3-oxobutanamide?

The IUPAC name of N-chloro-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-N-(3,4-diethoxyphenyl)-3-oxobutanamide (CID 101328909) is N-chloro-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-N-(3,4-diethoxyphenyl)-3-oxobutanamide.

What is the SMILES notation for N-chloro-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-N-(3,4-diethoxyphenyl)-3-oxobutanamide?

The canonical SMILES for N-chloro-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-N-(3,4-diethoxyphenyl)-3-oxobutanamide is CCOc1ccc(N(Cl)C(=O)C(/N=N/c2cc(OC)cc(Cl)c2OC)C(C)=O)cc1OCC.

What is the InChIKey of N-chloro-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-N-(3,4-diethoxyphenyl)-3-oxobutanamide?

The InChIKey is LRPKODBWIOPUOO-OCEACIFDSA-N. The full InChI is InChI=1S/C22H25Cl2N3O6/c1-6-32-18-9-8-14(10-19(18)33-7-2)27(24)22(29)20(13(3)28)26-25-17-12-15(30-4)11-16(23)21(17)31-5/h8-12,20H,6-7H2,1-5H3/b26-25+.

What are the key properties of N-chloro-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-N-(3,4-diethoxyphenyl)-3-oxobutanamide?

N-chloro-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-N-(3,4-diethoxyphenyl)-3-oxobutanamide has a molecular weight of 498.36 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-chloro-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-N-(3,4-diethoxyphenyl)-3-oxobutanamide is sourced from PubChem (CID 101328909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).