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

C20H21Cl2N3O6 — CID 101328824

IUPACN-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,5-dimethoxyphenyl)-3-oxobutanamide
SMILESCOc1ccc(OC)c(N(Cl)C(=O)C(/N=N/c2ccc(OC)c(OC)c2Cl)C(C)=O)c1
InChIInChI=1S/C20H21Cl2N3O6/c1-11(26)18(24-23-13-7-9-16(30-4)19(31-5)17(13)21)20(27)25(22)14-10-12(28-2)6-8-15(14)29-3/h6-10,18H,1-5H3/b24-23+
InChIKeyXFGJZMCZEHUFIF-WCWDXBQESA-N
MW470.31 g/mol
LogP4.60
Rot. Bonds9

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

N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,5-dimethoxyphenyl)-3-oxobutanamide (PubChem CID 101328824) has the molecular formula C20H21Cl2N3O6 and a molecular weight of 470.31 g/mol. Its IUPAC name is N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,5-dimethoxyphenyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,5-dimethoxyphenyl)-3-oxobutanamide
PubChem CID101328824
Molecular FormulaC20H21Cl2N3O6
Molecular Weight470.31 g/mol
Exact Mass469.08
IUPAC NameN-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,5-dimethoxyphenyl)-3-oxobutanamide
SMILESCOc1ccc(OC)c(N(Cl)C(=O)C(/N=N/c2ccc(OC)c(OC)c2Cl)C(C)=O)c1
InChIInChI=1S/C20H21Cl2N3O6/c1-11(26)18(24-23-13-7-9-16(30-4)19(31-5)17(13)21)20(27)25(22)14-10-12(28-2)6-8-15(14)29-3/h6-10,18H,1-5H3/b24-23+
InChIKeyXFGJZMCZEHUFIF-WCWDXBQESA-N
XLogP4.60
TPSA99.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 54.60
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-[(4-chloro-2,5-diethoxyphenyl)diazenyl]-N-(2,5-dimethoxyphenyl)-3-oxobutanamide
CID 101328953
N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,6-diethoxyphenyl)-3-oxobutanamide
CID 101328894
N-chloro-2-[(3-chloro-4-methylphenyl)diazenyl]-N-(2,5-dimethoxyphenyl)-3-oxobutanamide
CID 101326927
N-chloro-2-[(2-chloro-3,5-dimethoxyphenyl)diazenyl]-N-(2,5-diethoxyphenyl)-3-oxobutanamide
CID 101328885
N-chloro-2-[(2-chloro-3,4-diethoxyphenyl)diazenyl]-N-(3,5-dimethoxyphenyl)-3-oxobutanamide
CID 101328974
N-chloro-2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-N-(3,4-dimethoxyphenyl)-3-oxobutanamide
CID 101328972
N-chloro-2-[(3-chloro-2,5-dimethoxyphenyl)diazenyl]-N-(3,4-diethoxyphenyl)-3-oxobutanamide
CID 101328909
N-(2-chloro-3,5-diethoxyphenyl)-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329205
N-chloro-2-[(4-chloro-2,3-dimethoxyphenyl)diazenyl]-N-(2,3-diethoxyphenyl)-3-oxobutanamide
CID 101328872
N-chloro-2-[(2-chloro-3,5-dimethoxyphenyl)diazenyl]-N-(2,6-diethoxyphenyl)-3-oxobutanamide
CID 101328895
N-chloro-2-[(3-chloro-4,5-diethoxyphenyl)diazenyl]-N-(2,3-dimethoxyphenyl)-3-oxobutanamide
CID 101328931
N-chloro-N-(2,3-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 101328701

Frequently Asked Questions

What is the IUPAC name of N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,5-dimethoxyphenyl)-3-oxobutanamide?
The IUPAC name of N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,5-dimethoxyphenyl)-3-oxobutanamide (CID 101328824) is N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,5-dimethoxyphenyl)-3-oxobutanamide.
What is the SMILES notation for N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,5-dimethoxyphenyl)-3-oxobutanamide?
The canonical SMILES for N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,5-dimethoxyphenyl)-3-oxobutanamide is COc1ccc(OC)c(N(Cl)C(=O)C(/N=N/c2ccc(OC)c(OC)c2Cl)C(C)=O)c1.
What is the InChIKey of N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,5-dimethoxyphenyl)-3-oxobutanamide?
The InChIKey is XFGJZMCZEHUFIF-WCWDXBQESA-N. The full InChI is InChI=1S/C20H21Cl2N3O6/c1-11(26)18(24-23-13-7-9-16(30-4)19(31-5)17(13)21)20(27)25(22)14-10-12(28-2)6-8-15(14)29-3/h6-10,18H,1-5H3/b24-23+.
What are the key properties of N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,5-dimethoxyphenyl)-3-oxobutanamide?
N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,5-dimethoxyphenyl)-3-oxobutanamide has a molecular weight of 470.31 g/mol, XLogP of 4.60, 9 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-(2,5-dimethoxyphenyl)-3-oxobutanamide is sourced from PubChem (CID 101328824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).