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

C22H25Cl2N3O6 — CID 101329503

IUPAC2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-N-(5-chloro-2,3-dimethoxyphenyl)-3-oxobutanamide
SMILESCCOc1c(Cl)ccc(/N=N/C(C(C)=O)C(=O)Nc2cc(Cl)cc(OC)c2OC)c1OCC
InChIInChI=1S/C22H25Cl2N3O6/c1-6-32-19-14(24)8-9-15(21(19)33-7-2)26-27-18(12(3)28)22(29)25-16-10-13(23)11-17(30-4)20(16)31-5/h8-11,18H,6-7H2,1-5H3,(H,25,29)/b27-26+
InChIKeyBWFZIGGGSUSSEJ-CYYJNZCTSA-N
MW498.36 g/mol
LogP5.49
Rot. Bonds11

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

2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-N-(5-chloro-2,3-dimethoxyphenyl)-3-oxobutanamide (PubChem CID 101329503) has the molecular formula C22H25Cl2N3O6 and a molecular weight of 498.36 g/mol. Its IUPAC name is 2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-N-(5-chloro-2,3-dimethoxyphenyl)-3-oxobutanamide.

Molecular Properties

Compound Name2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-N-(5-chloro-2,3-dimethoxyphenyl)-3-oxobutanamide
PubChem CID101329503
Molecular FormulaC22H25Cl2N3O6
Molecular Weight498.36 g/mol
Exact Mass497.11
IUPAC Name2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-N-(5-chloro-2,3-dimethoxyphenyl)-3-oxobutanamide
SMILESCCOc1c(Cl)ccc(/N=N/C(C(C)=O)C(=O)Nc2cc(Cl)cc(OC)c2OC)c1OCC
InChIInChI=1S/C22H25Cl2N3O6/c1-6-32-19-14(24)8-9-15(21(19)33-7-2)26-27-18(12(3)28)22(29)25-16-10-13(23)11-17(30-4)20(16)31-5/h8-11,18H,6-7H2,1-5H3,(H,25,29)/b27-26+
InChIKeyBWFZIGGGSUSSEJ-CYYJNZCTSA-N
XLogP5.49
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.36
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-N-(3-chloro-2,5-dimethoxyphenyl)-3-oxobutanamide
CID 101329499
N-(5-chloro-2,4-diethoxyphenyl)-2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329662
2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-N-(2-chloro-4,6-dimethoxyphenyl)-3-oxobutanamide
CID 101329496
N-(5-chloro-2,3-diethoxyphenyl)-2-[(3-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329327
N-(6-chloro-2,3-diethoxyphenyl)-2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329657
N-(3-chloro-4,5-diethoxyphenyl)-2-[(4-chloro-2,3-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329341
2-[(2-chloro-4,5-diethoxyphenyl)diazenyl]-N-(4-chloro-2,6-dimethoxyphenyl)-3-oxobutanamide
CID 101329426
N-(2-chloro-4,5-dimethoxyphenyl)-2-[(3-chloro-2,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329111
2-[(3-chloro-2,5-diethoxyphenyl)diazenyl]-N-(3-chloro-2,6-dimethoxyphenyl)-3-oxobutanamide
CID 101329452
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-chloro-2,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329118
N-(2-chloro-3,5-diethoxyphenyl)-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329205
N-chloro-2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-N-(3,4-dimethoxyphenyl)-3-oxobutanamide
CID 101328972

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-N-(5-chloro-2,3-dimethoxyphenyl)-3-oxobutanamide?
The IUPAC name of 2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-N-(5-chloro-2,3-dimethoxyphenyl)-3-oxobutanamide (CID 101329503) is 2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-N-(5-chloro-2,3-dimethoxyphenyl)-3-oxobutanamide.
What is the SMILES notation for 2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-N-(5-chloro-2,3-dimethoxyphenyl)-3-oxobutanamide?
The canonical SMILES for 2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-N-(5-chloro-2,3-dimethoxyphenyl)-3-oxobutanamide is CCOc1c(Cl)ccc(/N=N/C(C(C)=O)C(=O)Nc2cc(Cl)cc(OC)c2OC)c1OCC.
What is the InChIKey of 2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-N-(5-chloro-2,3-dimethoxyphenyl)-3-oxobutanamide?
The InChIKey is BWFZIGGGSUSSEJ-CYYJNZCTSA-N. The full InChI is InChI=1S/C22H25Cl2N3O6/c1-6-32-19-14(24)8-9-15(21(19)33-7-2)26-27-18(12(3)28)22(29)25-16-10-13(23)11-17(30-4)20(16)31-5/h8-11,18H,6-7H2,1-5H3,(H,25,29)/b27-26+.
What are the key properties of 2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-N-(5-chloro-2,3-dimethoxyphenyl)-3-oxobutanamide?
2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-N-(5-chloro-2,3-dimethoxyphenyl)-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 2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-N-(5-chloro-2,3-dimethoxyphenyl)-3-oxobutanamide is sourced from PubChem (CID 101329503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).