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

C20H21Cl2N3O6 — CID 101329158

IUPACN-(2-chloro-3,6-dimethoxyphenyl)-2-[(3-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
SMILESCOc1ccc(OC)c(NC(=O)C(/N=N/c2cc(Cl)c(OC)c(OC)c2)C(C)=O)c1Cl
InChIInChI=1S/C20H21Cl2N3O6/c1-10(26)17(25-24-11-8-12(21)19(31-5)15(9-11)30-4)20(27)23-18-14(29-3)7-6-13(28-2)16(18)22/h6-9,17H,1-5H3,(H,23,27)/b25-24+
InChIKeySRMIVIFZVLVLCX-OCOZRVBESA-N
MW470.31 g/mol
LogP4.71
Rot. Bonds9

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

N-(2-chloro-3,6-dimethoxyphenyl)-2-[(3-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide (PubChem CID 101329158) has the molecular formula C20H21Cl2N3O6 and a molecular weight of 470.31 g/mol. Its IUPAC name is N-(2-chloro-3,6-dimethoxyphenyl)-2-[(3-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-(2-chloro-3,6-dimethoxyphenyl)-2-[(3-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
PubChem CID101329158
Molecular FormulaC20H21Cl2N3O6
Molecular Weight470.31 g/mol
Exact Mass469.08
IUPAC NameN-(2-chloro-3,6-dimethoxyphenyl)-2-[(3-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
SMILESCOc1ccc(OC)c(NC(=O)C(/N=N/c2cc(Cl)c(OC)c(OC)c2)C(C)=O)c1Cl
InChIInChI=1S/C20H21Cl2N3O6/c1-10(26)17(25-24-11-8-12(21)19(31-5)15(9-11)30-4)20(27)23-18-14(29-3)7-6-13(28-2)16(18)22/h6-9,17H,1-5H3,(H,23,27)/b25-24+
InChIKeySRMIVIFZVLVLCX-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-[(3-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329170
N-(2-chloro-3,6-dimethoxyphenyl)-2-[(2-chloro-4-methylphenyl)diazenyl]-3-oxobutanamide
CID 101326980
N-(5-chloro-2,3-diethoxyphenyl)-2-[(3-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329327
N-(3-chloro-2,6-dimethoxyphenyl)-2-[(4-chloro-2,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329196
N-(4-chloro-2,6-dimethoxyphenyl)-2-[(2-chloro-3,6-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329090
N-(3-chloro-2,6-dimethoxyphenyl)-2-[(2-chloro-3-methylphenyl)diazenyl]-3-oxobutanamide
CID 101326970
N-(3-chloro-2,6-dimethoxyphenyl)-2-[(2-chloro-4-methylphenyl)diazenyl]-3-oxobutanamide
CID 101326986
N-(6-chloro-2,3-dimethoxyphenyl)-2-[(4-chloro-2,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329193
N-(2-chloro-4,5-dimethoxyphenyl)-2-[(3-chloro-2,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329111
N-(2-chloro-3,6-diethoxyphenyl)-2-[(2-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329254
N-(4-chloro-2,3-dimethoxyphenyl)-2-[(2-chloro-3,6-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329088
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-chloro-2,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329118

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3,6-dimethoxyphenyl)-2-[(3-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide?
The IUPAC name of N-(2-chloro-3,6-dimethoxyphenyl)-2-[(3-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide (CID 101329158) is N-(2-chloro-3,6-dimethoxyphenyl)-2-[(3-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide.
What is the SMILES notation for N-(2-chloro-3,6-dimethoxyphenyl)-2-[(3-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide?
The canonical SMILES for N-(2-chloro-3,6-dimethoxyphenyl)-2-[(3-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide is COc1ccc(OC)c(NC(=O)C(/N=N/c2cc(Cl)c(OC)c(OC)c2)C(C)=O)c1Cl.
What is the InChIKey of N-(2-chloro-3,6-dimethoxyphenyl)-2-[(3-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide?
The InChIKey is SRMIVIFZVLVLCX-OCOZRVBESA-N. The full InChI is InChI=1S/C20H21Cl2N3O6/c1-10(26)17(25-24-11-8-12(21)19(31-5)15(9-11)30-4)20(27)23-18-14(29-3)7-6-13(28-2)16(18)22/h6-9,17H,1-5H3,(H,23,27)/b25-24+.
What are the key properties of N-(2-chloro-3,6-dimethoxyphenyl)-2-[(3-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide?
N-(2-chloro-3,6-dimethoxyphenyl)-2-[(3-chloro-4,5-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-(2-chloro-3,6-dimethoxyphenyl)-2-[(3-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide is sourced from PubChem (CID 101329158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).