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

C22H25Cl2N3O6 — CID 101329285

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

N-(2-chloro-3,5-diethoxyphenyl)-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide (PubChem CID 101329285) has the molecular formula C22H25Cl2N3O6 and a molecular weight of 498.36 g/mol. Its IUPAC name is N-(2-chloro-3,5-diethoxyphenyl)-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide.

Molecular Properties

• Compound Name: N-(2-chloro-3,5-diethoxyphenyl)-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
• PubChem CID: 101329285
• Molecular Formula: C22H25Cl2N3O6
• Molecular Weight: 498.36 g/mol
• Exact Mass: 497.11
• IUPAC Name: N-(2-chloro-3,5-diethoxyphenyl)-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
• SMILES: CCOc1cc(NC(=O)C(/N=N/c2cc(OC)cc(Cl)c2OC)C(C)=O)c(Cl)c(OCC)c1
• InChI: InChI=1S/C22H25Cl2N3O6/c1-6-32-14-10-16(19(24)18(11-14)33-7-2)25-22(29)20(12(3)28)27-26-17-9-13(30-4)8-15(23)21(17)31-5/h8-11,20H,6-7H2,1-5H3,(H,25,29)/b27-26+
• InChIKey: SZGLLPANQUSWKQ-CYYJNZCTSA-N
• XLogP: 5.49
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• 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	5.49
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

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

The IUPAC name of N-(2-chloro-3,5-diethoxyphenyl)-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide (CID 101329285) is N-(2-chloro-3,5-diethoxyphenyl)-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide.

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

The canonical SMILES for N-(2-chloro-3,5-diethoxyphenyl)-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide is CCOc1cc(NC(=O)C(/N=N/c2cc(OC)cc(Cl)c2OC)C(C)=O)c(Cl)c(OCC)c1.

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

The InChIKey is SZGLLPANQUSWKQ-CYYJNZCTSA-N. The full InChI is InChI=1S/C22H25Cl2N3O6/c1-6-32-14-10-16(19(24)18(11-14)33-7-2)25-22(29)20(12(3)28)27-26-17-9-13(30-4)8-15(23)21(17)31-5/h8-11,20H,6-7H2,1-5H3,(H,25,29)/b27-26+.

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

N-(2-chloro-3,5-diethoxyphenyl)-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide has a molecular weight of 498.36 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-3,5-diethoxyphenyl)-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide is sourced from PubChem (CID 101329285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).