1-[2-chloro-4-[(4-chlorophenyl)diazenyl]phenoxy]-3,3-dimethylbutan-2-one

C18H18Cl2N2O2 — CID 88798454

IUPAC1-[2-chloro-4-[(4-chlorophenyl)diazenyl]phenoxy]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)COc1ccc(/N=N/c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C18H18Cl2N2O2/c1-18(2,3)17(23)11-24-16-9-8-14(10-15(16)20)22-21-13-6-4-12(19)5-7-13/h4-10H,11H2,1-3H3/b22-21+
InChIKeyXMJQJDFMUQTKGV-QURGRASLSA-N
MW365.26 g/mol
LogP6.40
Rot. Bonds5

About 1-[2-chloro-4-[(4-chlorophenyl)diazenyl]phenoxy]-3,3-dimethylbutan-2-one

1-[2-chloro-4-[(4-chlorophenyl)diazenyl]phenoxy]-3,3-dimethylbutan-2-one (PubChem CID 88798454) has the molecular formula C18H18Cl2N2O2 and a molecular weight of 365.26 g/mol. Its IUPAC name is 1-[2-chloro-4-[(4-chlorophenyl)diazenyl]phenoxy]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[(4-chlorophenyl)diazenyl]phenoxy]-3,3-dimethylbutan-2-one
PubChem CID88798454
Molecular FormulaC18H18Cl2N2O2
Molecular Weight365.26 g/mol
Exact Mass364.07
IUPAC Name1-[2-chloro-4-[(4-chlorophenyl)diazenyl]phenoxy]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)COc1ccc(/N=N/c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C18H18Cl2N2O2/c1-18(2,3)17(23)11-24-16-9-8-14(10-15(16)20)22-21-13-6-4-12(19)5-7-13/h4-10H,11H2,1-3H3/b22-21+
InChIKeyXMJQJDFMUQTKGV-QURGRASLSA-N
XLogP6.40
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.26
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[4-[3-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]pentan-3-yl]phenyl] methanesulfonate
CID 11476861
2-(2,4-dichlorophenoxy)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide
CID 6135498
disodium bis(2-(2,4-dichlorophenoxy)acetate)
CID 66727836
(E)-2-tert-butyl-4-(2,4-dichlorophenoxy)but-2-en-1-ol
CID 20584580
3-(2,4-dichlorophenoxy)-2,2-dimethylpropanamide
CID 82090673
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
(3,3-dimethylbut-1-en-2-ylamino) 2-(2,4-dichlorophenoxy)acetate
CID 2195214
2-(2,4-dichlorophenoxy)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 79291699
calcium;2-(2,4-dichlorophenoxy)acetic acid;hydride
CID 173483555
N-(tert-butylcarbamoyl)-2-(2,4-dichlorophenoxy)acetamide
CID 2640450
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(4-chlorophenyl)diazenyl]phenoxy]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[2-chloro-4-[(4-chlorophenyl)diazenyl]phenoxy]-3,3-dimethylbutan-2-one (CID 88798454) is 1-[2-chloro-4-[(4-chlorophenyl)diazenyl]phenoxy]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[2-chloro-4-[(4-chlorophenyl)diazenyl]phenoxy]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[2-chloro-4-[(4-chlorophenyl)diazenyl]phenoxy]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)COc1ccc(/N=N/c2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[(4-chlorophenyl)diazenyl]phenoxy]-3,3-dimethylbutan-2-one?
The InChIKey is XMJQJDFMUQTKGV-QURGRASLSA-N. The full InChI is InChI=1S/C18H18Cl2N2O2/c1-18(2,3)17(23)11-24-16-9-8-14(10-15(16)20)22-21-13-6-4-12(19)5-7-13/h4-10H,11H2,1-3H3/b22-21+.
What are the key properties of 1-[2-chloro-4-[(4-chlorophenyl)diazenyl]phenoxy]-3,3-dimethylbutan-2-one?
1-[2-chloro-4-[(4-chlorophenyl)diazenyl]phenoxy]-3,3-dimethylbutan-2-one has a molecular weight of 365.26 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[(4-chlorophenyl)diazenyl]phenoxy]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 88798454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).