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

C24H29Cl2N3O6 — CID 101329613

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

N-(3-chloro-4,5-diethoxyphenyl)-2-[(3-chloro-2,5-diethoxyphenyl)diazenyl]-3-oxobutanamide (PubChem CID 101329613) has the molecular formula C24H29Cl2N3O6 and a molecular weight of 526.42 g/mol. Its IUPAC name is N-(3-chloro-4,5-diethoxyphenyl)-2-[(3-chloro-2,5-diethoxyphenyl)diazenyl]-3-oxobutanamide.

Molecular Properties

• Compound Name: N-(3-chloro-4,5-diethoxyphenyl)-2-[(3-chloro-2,5-diethoxyphenyl)diazenyl]-3-oxobutanamide
• PubChem CID: 101329613
• Molecular Formula: C24H29Cl2N3O6
• Molecular Weight: 526.42 g/mol
• Exact Mass: 525.14
• IUPAC Name: N-(3-chloro-4,5-diethoxyphenyl)-2-[(3-chloro-2,5-diethoxyphenyl)diazenyl]-3-oxobutanamide
• SMILES: CCOc1cc(Cl)c(OCC)c(/N=N/C(C(C)=O)C(=O)Nc2cc(Cl)c(OCC)c(OCC)c2)c1
• InChI: InChI=1S/C24H29Cl2N3O6/c1-6-32-16-12-18(26)22(34-8-3)19(13-16)28-29-21(14(5)30)24(31)27-15-10-17(25)23(35-9-4)20(11-15)33-7-2/h10-13,21H,6-9H2,1-5H3,(H,27,31)/b29-28+
• InChIKey: CSIATUQZZCHAOL-ZQHSETAFSA-N
• XLogP: 6.27
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	6.27
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-(3-chloro-4,5-diethoxyphenyl)-2-[(3-chloro-2,5-diethoxyphenyl)diazenyl]-3-oxobutanamide?

The IUPAC name of N-(3-chloro-4,5-diethoxyphenyl)-2-[(3-chloro-2,5-diethoxyphenyl)diazenyl]-3-oxobutanamide (CID 101329613) is N-(3-chloro-4,5-diethoxyphenyl)-2-[(3-chloro-2,5-diethoxyphenyl)diazenyl]-3-oxobutanamide.

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

The canonical SMILES for N-(3-chloro-4,5-diethoxyphenyl)-2-[(3-chloro-2,5-diethoxyphenyl)diazenyl]-3-oxobutanamide is CCOc1cc(Cl)c(OCC)c(/N=N/C(C(C)=O)C(=O)Nc2cc(Cl)c(OCC)c(OCC)c2)c1.

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

The InChIKey is CSIATUQZZCHAOL-ZQHSETAFSA-N. The full InChI is InChI=1S/C24H29Cl2N3O6/c1-6-32-16-12-18(26)22(34-8-3)19(13-16)28-29-21(14(5)30)24(31)27-15-10-17(25)23(35-9-4)20(11-15)33-7-2/h10-13,21H,6-9H2,1-5H3,(H,27,31)/b29-28+.

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

N-(3-chloro-4,5-diethoxyphenyl)-2-[(3-chloro-2,5-diethoxyphenyl)diazenyl]-3-oxobutanamide has a molecular weight of 526.42 g/mol, XLogP of 6.27, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4,5-diethoxyphenyl)-2-[(3-chloro-2,5-diethoxyphenyl)diazenyl]-3-oxobutanamide is sourced from PubChem (CID 101329613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).