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

C20H21Cl2N3O6 — CID 101329090

IUPACN-(4-chloro-2,6-dimethoxyphenyl)-2-[(2-chloro-3,6-dimethoxyphenyl)diazenyl]-3-oxobutanamide
SMILESCOc1ccc(OC)c(/N=N/C(C(C)=O)C(=O)Nc2c(OC)cc(Cl)cc2OC)c1Cl
InChIInChI=1S/C20H21Cl2N3O6/c1-10(26)17(24-25-19-13(29-3)7-6-12(28-2)16(19)22)20(27)23-18-14(30-4)8-11(21)9-15(18)31-5/h6-9,17H,1-5H3,(H,23,27)/b25-24+
InChIKeyBTLOKYWZYHXJEU-OCOZRVBESA-N
MW470.31 g/mol
LogP4.71
Rot. Bonds9

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

N-(4-chloro-2,6-dimethoxyphenyl)-2-[(2-chloro-3,6-dimethoxyphenyl)diazenyl]-3-oxobutanamide (PubChem CID 101329090) has the molecular formula C20H21Cl2N3O6 and a molecular weight of 470.31 g/mol. Its IUPAC name is N-(4-chloro-2,6-dimethoxyphenyl)-2-[(2-chloro-3,6-dimethoxyphenyl)diazenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-(4-chloro-2,6-dimethoxyphenyl)-2-[(2-chloro-3,6-dimethoxyphenyl)diazenyl]-3-oxobutanamide
PubChem CID101329090
Molecular FormulaC20H21Cl2N3O6
Molecular Weight470.31 g/mol
Exact Mass469.08
IUPAC NameN-(4-chloro-2,6-dimethoxyphenyl)-2-[(2-chloro-3,6-dimethoxyphenyl)diazenyl]-3-oxobutanamide
SMILESCOc1ccc(OC)c(/N=N/C(C(C)=O)C(=O)Nc2c(OC)cc(Cl)cc2OC)c1Cl
InChIInChI=1S/C20H21Cl2N3O6/c1-10(26)17(24-25-19-13(29-3)7-6-12(28-2)16(19)22)20(27)23-18-14(30-4)8-11(21)9-15(18)31-5/h6-9,17H,1-5H3,(H,23,27)/b25-24+
InChIKeyBTLOKYWZYHXJEU-OCOZRVBESA-N
XLogP4.71
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 54.71
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

N-(4-chloro-2,6-dimethoxyphenyl)-2-[(2-chloro-3,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329074
N-(4-chloro-2,3-dimethoxyphenyl)-2-[(2-chloro-3,6-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329088
N-(2-chloro-4,6-dimethoxyphenyl)-2-[(3-chloro-2,6-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329144
2-[(2-chloro-4,5-diethoxyphenyl)diazenyl]-N-(4-chloro-2,6-dimethoxyphenyl)-3-oxobutanamide
CID 101329426
N-(2-chloro-3,6-dimethoxyphenyl)-2-[(3-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329158
N-(2-chloro-3,6-dimethoxyphenyl)-2-[(2-chloro-4-methylphenyl)diazenyl]-3-oxobutanamide
CID 101326980
N-(3-chloro-2,6-diethoxyphenyl)-2-[(2-chloro-3,6-diethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329564
N-(2-chloro-4,5-dimethoxyphenyl)-2-[(3-chloro-2,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329111
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-chloro-2,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329118
N-(2-chloro-3,6-diethoxyphenyl)-2-[(2-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329254
N-(6-chloro-2,3-dimethoxyphenyl)-2-[(4-chloro-2,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329193
N-(3-chloro-2,6-dimethoxyphenyl)-2-[(4-chloro-2,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329196

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,6-dimethoxyphenyl)-2-[(2-chloro-3,6-dimethoxyphenyl)diazenyl]-3-oxobutanamide?
The IUPAC name of N-(4-chloro-2,6-dimethoxyphenyl)-2-[(2-chloro-3,6-dimethoxyphenyl)diazenyl]-3-oxobutanamide (CID 101329090) is N-(4-chloro-2,6-dimethoxyphenyl)-2-[(2-chloro-3,6-dimethoxyphenyl)diazenyl]-3-oxobutanamide.
What is the SMILES notation for N-(4-chloro-2,6-dimethoxyphenyl)-2-[(2-chloro-3,6-dimethoxyphenyl)diazenyl]-3-oxobutanamide?
The canonical SMILES for N-(4-chloro-2,6-dimethoxyphenyl)-2-[(2-chloro-3,6-dimethoxyphenyl)diazenyl]-3-oxobutanamide is COc1ccc(OC)c(/N=N/C(C(C)=O)C(=O)Nc2c(OC)cc(Cl)cc2OC)c1Cl.
What is the InChIKey of N-(4-chloro-2,6-dimethoxyphenyl)-2-[(2-chloro-3,6-dimethoxyphenyl)diazenyl]-3-oxobutanamide?
The InChIKey is BTLOKYWZYHXJEU-OCOZRVBESA-N. The full InChI is InChI=1S/C20H21Cl2N3O6/c1-10(26)17(24-25-19-13(29-3)7-6-12(28-2)16(19)22)20(27)23-18-14(30-4)8-11(21)9-15(18)31-5/h6-9,17H,1-5H3,(H,23,27)/b25-24+.
What are the key properties of N-(4-chloro-2,6-dimethoxyphenyl)-2-[(2-chloro-3,6-dimethoxyphenyl)diazenyl]-3-oxobutanamide?
N-(4-chloro-2,6-dimethoxyphenyl)-2-[(2-chloro-3,6-dimethoxyphenyl)diazenyl]-3-oxobutanamide has a molecular weight of 470.31 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,6-dimethoxyphenyl)-2-[(2-chloro-3,6-dimethoxyphenyl)diazenyl]-3-oxobutanamide is sourced from PubChem (CID 101329090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).