2-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-(2-methylbutan-2-yl)phenol

C21H26ClN3O3 — CID 137295417

IUPAC2-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-(2-methylbutan-2-yl)phenol
SMILESCCC(C)(C)c1cc(/N=N/c2ccc(Cl)cc2[N+](=O)[O-])c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H26ClN3O3/c1-7-21(5,6)13-10-15(20(2,3)4)19(26)17(11-13)24-23-16-9-8-14(22)12-18(16)25(27)28/h8-12,26H,7H2,1-6H3/b24-23+
InChIKeyGNYPGRTUSGGDFU-WCWDXBQESA-N
MW403.91 g/mol
LogP7.35
Rot. Bonds5

About 2-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-(2-methylbutan-2-yl)phenol

2-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-(2-methylbutan-2-yl)phenol (PubChem CID 137295417) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 2-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-(2-methylbutan-2-yl)phenol.

Molecular Properties

Compound Name2-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-(2-methylbutan-2-yl)phenol
PubChem CID137295417
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name2-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-(2-methylbutan-2-yl)phenol
SMILESCCC(C)(C)c1cc(/N=N/c2ccc(Cl)cc2[N+](=O)[O-])c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H26ClN3O3/c1-7-21(5,6)13-10-15(20(2,3)4)19(26)17(11-13)24-23-16-9-8-14(22)12-18(16)25(27)28/h8-12,26H,7H2,1-6H3/b24-23+
InChIKeyGNYPGRTUSGGDFU-WCWDXBQESA-N
XLogP7.35
TPSA88.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-(2-methylbutan-2-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-ditert-butyl-6-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]phenol
CID 135804131
4-tert-butyl-2-[(4-chloro-2-nitrophenyl)diazenyl]-6-phenylphenol
CID 135738326
2,4-ditert-butyl-6-[(2,5-dichlorophenyl)diazenyl]phenol
CID 135980027
2-[(2-nitrophenyl)diazenyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 135508499
4-[(4-chloro-2-nitrophenyl)diazenyl]benzene-1,3-diol
CID 135554972
2-[[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol
CID 135980878
2-[(4-benzyl-2-nitrophenyl)diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol
CID 135708769
2-tert-butyl-6-methyl-4-(2-methylbutan-2-yl)phenol
CID 20689836
sodium;hydride;1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol
CID 173461960
2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[3-[3-[(4-chloro-2-nitrophenyl)diazenyl]-2-hydroxy-5-(2-hydroxyethyl)phenyl]propyl]-4-(2-hydroxyethyl)phenol
CID 139809284
1-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]naphthalen-2-ol;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;iron
CID 167455339
2-[(4-chloro-2-nitrophenyl)diazenyl]-4-(3-hydroxypropyl)phenol
CID 135554929

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-(2-methylbutan-2-yl)phenol?
The IUPAC name of 2-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-(2-methylbutan-2-yl)phenol (CID 137295417) is 2-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-(2-methylbutan-2-yl)phenol.
What is the SMILES notation for 2-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-(2-methylbutan-2-yl)phenol?
The canonical SMILES for 2-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-(2-methylbutan-2-yl)phenol is CCC(C)(C)c1cc(/N=N/c2ccc(Cl)cc2[N+](=O)[O-])c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-(2-methylbutan-2-yl)phenol?
The InChIKey is GNYPGRTUSGGDFU-WCWDXBQESA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-7-21(5,6)13-10-15(20(2,3)4)19(26)17(11-13)24-23-16-9-8-14(22)12-18(16)25(27)28/h8-12,26H,7H2,1-6H3/b24-23+.
What are the key properties of 2-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-(2-methylbutan-2-yl)phenol?
2-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-(2-methylbutan-2-yl)phenol has a molecular weight of 403.91 g/mol, XLogP of 7.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-(2-methylbutan-2-yl)phenol is sourced from PubChem (CID 137295417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).