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

C22H25Cl2N3O6 — CID 101328894

IUPACN-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,6-diethoxyphenyl)-3-oxobutanamide
SMILESCCOc1cccc(OCC)c1N(Cl)C(=O)C(/N=N/c1ccc(OC)c(OC)c1Cl)C(C)=O
InChIInChI=1S/C22H25Cl2N3O6/c1-6-32-15-9-8-10-16(33-7-2)20(15)27(24)22(29)19(13(3)28)26-25-14-11-12-17(30-4)21(31-5)18(14)23/h8-12,19H,6-7H2,1-5H3/b26-25+
InChIKeyRCQRKSKJQGMBBX-OCEACIFDSA-N
MW498.36 g/mol
LogP5.38
Rot. Bonds11

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

N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,6-diethoxyphenyl)-3-oxobutanamide (PubChem CID 101328894) has the molecular formula C22H25Cl2N3O6 and a molecular weight of 498.36 g/mol. Its IUPAC name is N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,6-diethoxyphenyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,6-diethoxyphenyl)-3-oxobutanamide
PubChem CID101328894
Molecular FormulaC22H25Cl2N3O6
Molecular Weight498.36 g/mol
Exact Mass497.11
IUPAC NameN-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,6-diethoxyphenyl)-3-oxobutanamide
SMILESCCOc1cccc(OCC)c1N(Cl)C(=O)C(/N=N/c1ccc(OC)c(OC)c1Cl)C(C)=O
InChIInChI=1S/C22H25Cl2N3O6/c1-6-32-15-9-8-10-16(33-7-2)20(15)27(24)22(29)19(13(3)28)26-25-14-11-12-17(30-4)21(31-5)18(14)23/h8-12,19H,6-7H2,1-5H3/b26-25+
InChIKeyRCQRKSKJQGMBBX-OCEACIFDSA-N
XLogP5.38
TPSA99.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.36
LogP ≤ 55.38
H-Bond Donors ≤ 50
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'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-chloro-2-[(2-chloro-3,5-dimethoxyphenyl)diazenyl]-N-(2,6-diethoxyphenyl)-3-oxobutanamide
CID 101328895
N-chloro-2-[(4-chloro-2,5-dimethoxyphenyl)diazenyl]-N-(2,6-diethoxyphenyl)-3-oxobutanamide
CID 101328903
N-chloro-2-[(2-chloro-3,4-diethoxyphenyl)diazenyl]-N-(3,5-dimethoxyphenyl)-3-oxobutanamide
CID 101328974
N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,5-dimethoxyphenyl)-3-oxobutanamide
CID 101328824
N-chloro-2-[(4-chloro-2,3-dimethoxyphenyl)diazenyl]-N-(2,3-diethoxyphenyl)-3-oxobutanamide
CID 101328872
N-chloro-2-[(3-chloro-4,5-diethoxyphenyl)diazenyl]-N-(2,3-dimethoxyphenyl)-3-oxobutanamide
CID 101328931
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
N-chloro-2-[(3-chloro-2,4-diethoxyphenyl)diazenyl]-N-(3,4-diethoxyphenyl)-3-oxobutanamide
CID 101329028
N-chloro-2-[(2-chloro-3,5-dimethoxyphenyl)diazenyl]-N-(2,5-diethoxyphenyl)-3-oxobutanamide
CID 101328885
N-chloro-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-N-(3,4-diethoxyphenyl)-3-oxobutanamide
CID 101328909
N-chloro-2-[(4-chloro-2,5-diethoxyphenyl)diazenyl]-N-(2,5-dimethoxyphenyl)-3-oxobutanamide
CID 101328953

Frequently Asked Questions

What is the IUPAC name of N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,6-diethoxyphenyl)-3-oxobutanamide?
The IUPAC name of N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,6-diethoxyphenyl)-3-oxobutanamide (CID 101328894) is N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,6-diethoxyphenyl)-3-oxobutanamide.
What is the SMILES notation for N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,6-diethoxyphenyl)-3-oxobutanamide?
The canonical SMILES for N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,6-diethoxyphenyl)-3-oxobutanamide is CCOc1cccc(OCC)c1N(Cl)C(=O)C(/N=N/c1ccc(OC)c(OC)c1Cl)C(C)=O.
What is the InChIKey of N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,6-diethoxyphenyl)-3-oxobutanamide?
The InChIKey is RCQRKSKJQGMBBX-OCEACIFDSA-N. The full InChI is InChI=1S/C22H25Cl2N3O6/c1-6-32-15-9-8-10-16(33-7-2)20(15)27(24)22(29)19(13(3)28)26-25-14-11-12-17(30-4)21(31-5)18(14)23/h8-12,19H,6-7H2,1-5H3/b26-25+.
What are the key properties of N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,6-diethoxyphenyl)-3-oxobutanamide?
N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,6-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-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,6-diethoxyphenyl)-3-oxobutanamide is sourced from PubChem (CID 101328894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).