N-(2-chloro-3,6-diethoxyphenyl)-2-[(2-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide

C22H25Cl2N3O6 — CID 101329254

IUPACN-(2-chloro-3,6-diethoxyphenyl)-2-[(2-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
SMILESCCOc1ccc(OCC)c(NC(=O)C(/N=N/c2cc(OC)c(OC)cc2Cl)C(C)=O)c1Cl
InChIInChI=1S/C22H25Cl2N3O6/c1-6-32-15-8-9-16(33-7-2)21(19(15)24)25-22(29)20(12(3)28)27-26-14-11-18(31-5)17(30-4)10-13(14)23/h8-11,20H,6-7H2,1-5H3,(H,25,29)/b27-26+
InChIKeySMWAXVBGAOOLAH-CYYJNZCTSA-N
MW498.36 g/mol
LogP5.49
Rot. Bonds11

About N-(2-chloro-3,6-diethoxyphenyl)-2-[(2-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide

N-(2-chloro-3,6-diethoxyphenyl)-2-[(2-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide (PubChem CID 101329254) has the molecular formula C22H25Cl2N3O6 and a molecular weight of 498.36 g/mol. Its IUPAC name is N-(2-chloro-3,6-diethoxyphenyl)-2-[(2-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-(2-chloro-3,6-diethoxyphenyl)-2-[(2-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
PubChem CID101329254
Molecular FormulaC22H25Cl2N3O6
Molecular Weight498.36 g/mol
Exact Mass497.11
IUPAC NameN-(2-chloro-3,6-diethoxyphenyl)-2-[(2-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
SMILESCCOc1ccc(OCC)c(NC(=O)C(/N=N/c2cc(OC)c(OC)cc2Cl)C(C)=O)c1Cl
InChIInChI=1S/C22H25Cl2N3O6/c1-6-32-15-8-9-16(33-7-2)21(19(15)24)25-22(29)20(12(3)28)27-26-14-11-18(31-5)17(30-4)10-13(14)23/h8-11,20H,6-7H2,1-5H3,(H,25,29)/b27-26+
InChIKeySMWAXVBGAOOLAH-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-[(2-chloro-4,5-diethoxyphenyl)diazenyl]-N-(4-chloro-2,6-dimethoxyphenyl)-3-oxobutanamide
CID 101329426
N-(4-chloro-3,5-diethoxyphenyl)-2-[(2-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329267
N-(2-chloro-4,6-diethoxyphenyl)-2-[(2-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329256
N-(2-chloro-3,6-diethoxyphenyl)-2-[(2-chloro-3,5-diethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329542
N-(4-chloro-2,6-diethoxyphenyl)-2-[(2-chloro-4,5-diethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329586
N-(3-chloro-2,6-diethoxyphenyl)-2-[(2-chloro-3,6-diethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329564
N-(2-chloro-3,6-dimethoxyphenyl)-2-[(2-chloro-4-methylphenyl)diazenyl]-3-oxobutanamide
CID 101326980
N-(4-chloro-2,6-diethoxyphenyl)-2-[(4-chloro-2,5-diethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329682
2-[(3-chloro-2,5-diethoxyphenyl)diazenyl]-N-(3-chloro-2,6-dimethoxyphenyl)-3-oxobutanamide
CID 101329452
N-(3-chloro-2,6-dimethoxyphenyl)-2-[(4-chloro-2,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329196
N-(6-chloro-2,3-diethoxyphenyl)-2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329657
N-(6-chloro-2,3-dimethoxyphenyl)-2-[(4-chloro-2,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329193

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3,6-diethoxyphenyl)-2-[(2-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide?
The IUPAC name of N-(2-chloro-3,6-diethoxyphenyl)-2-[(2-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide (CID 101329254) is N-(2-chloro-3,6-diethoxyphenyl)-2-[(2-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide.
What is the SMILES notation for N-(2-chloro-3,6-diethoxyphenyl)-2-[(2-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide?
The canonical SMILES for N-(2-chloro-3,6-diethoxyphenyl)-2-[(2-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide is CCOc1ccc(OCC)c(NC(=O)C(/N=N/c2cc(OC)c(OC)cc2Cl)C(C)=O)c1Cl.
What is the InChIKey of N-(2-chloro-3,6-diethoxyphenyl)-2-[(2-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide?
The InChIKey is SMWAXVBGAOOLAH-CYYJNZCTSA-N. The full InChI is InChI=1S/C22H25Cl2N3O6/c1-6-32-15-8-9-16(33-7-2)21(19(15)24)25-22(29)20(12(3)28)27-26-14-11-18(31-5)17(30-4)10-13(14)23/h8-11,20H,6-7H2,1-5H3,(H,25,29)/b27-26+.
What are the key properties of N-(2-chloro-3,6-diethoxyphenyl)-2-[(2-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide?
N-(2-chloro-3,6-diethoxyphenyl)-2-[(2-chloro-4,5-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-3,6-diethoxyphenyl)-2-[(2-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide is sourced from PubChem (CID 101329254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).