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

C20H21Cl2N3O6 — CID 101329118

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-chloro-2,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide
SMILESCOc1cc(OC)c(NC(=O)C(/N=N/c2ccc(OC)c(Cl)c2OC)C(C)=O)cc1Cl
InChIInChI=1S/C20H21Cl2N3O6/c1-10(26)18(25-24-12-6-7-14(28-2)17(22)19(12)31-5)20(27)23-13-8-11(21)15(29-3)9-16(13)30-4/h6-9,18H,1-5H3,(H,23,27)/b25-24+
InChIKeySKXPQBRZVHVOBG-OCOZRVBESA-N
MW470.31 g/mol
LogP4.71
Rot. Bonds9

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

N-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-chloro-2,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide (PubChem CID 101329118) has the molecular formula C20H21Cl2N3O6 and a molecular weight of 470.31 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-chloro-2,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-chloro-2,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide
PubChem CID101329118
Molecular FormulaC20H21Cl2N3O6
Molecular Weight470.31 g/mol
Exact Mass469.08
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-chloro-2,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide
SMILESCOc1cc(OC)c(NC(=O)C(/N=N/c2ccc(OC)c(Cl)c2OC)C(C)=O)cc1Cl
InChIInChI=1S/C20H21Cl2N3O6/c1-10(26)18(25-24-12-6-7-14(28-2)17(22)19(12)31-5)20(27)23-13-8-11(21)15(29-3)9-16(13)30-4/h6-9,18H,1-5H3,(H,23,27)/b25-24+
InChIKeySKXPQBRZVHVOBG-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-(2-chloro-4,5-dimethoxyphenyl)-2-[(3-chloro-2,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329111
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
N-(5-chloro-2,4-diethoxyphenyl)-2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329662
N-(4-chloro-2,3-dimethoxyphenyl)-2-[(2-chloro-3,6-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329088
2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-N-(5-chloro-2,3-dimethoxyphenyl)-3-oxobutanamide
CID 101329503
(2R)-2-[[2-chloro-4-[3-chloro-4-[[(2R)-1-(4-chloro-2,5-dimethoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide
CID 99650348
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 101328739
N-(2-chloro-3,6-dimethoxyphenyl)-2-[(2-chloro-4-methylphenyl)diazenyl]-3-oxobutanamide
CID 101326980
N-(2-chloro-3,5-diethoxyphenyl)-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329205
N-(3-chloro-2,6-dimethoxyphenyl)-2-[(2-chloro-4-methylphenyl)diazenyl]-3-oxobutanamide
CID 101326986
N-(2-chloro-3,6-dimethoxyphenyl)-2-[(3-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329158

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-chloro-2,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-chloro-2,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide (CID 101329118) is N-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-chloro-2,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-chloro-2,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-chloro-2,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide is COc1cc(OC)c(NC(=O)C(/N=N/c2ccc(OC)c(Cl)c2OC)C(C)=O)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-chloro-2,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide?
The InChIKey is SKXPQBRZVHVOBG-OCOZRVBESA-N. The full InChI is InChI=1S/C20H21Cl2N3O6/c1-10(26)18(25-24-12-6-7-14(28-2)17(22)19(12)31-5)20(27)23-13-8-11(21)15(29-3)9-16(13)30-4/h6-9,18H,1-5H3,(H,23,27)/b25-24+.
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-chloro-2,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide?
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-chloro-2,4-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-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-chloro-2,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide is sourced from PubChem (CID 101329118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).