4-tert-butyl-2-[(4-chloro-2-nitrophenyl)diazenyl]-6-phenylphenol

C22H20ClN3O3 — CID 135738326

IUPAC4-tert-butyl-2-[(4-chloro-2-nitrophenyl)diazenyl]-6-phenylphenol
SMILESCC(C)(C)c1cc(/N=N/c2ccc(Cl)cc2[N+](=O)[O-])c(O)c(-c2ccccc2)c1
InChIInChI=1S/C22H20ClN3O3/c1-22(2,3)15-11-17(14-7-5-4-6-8-14)21(27)19(12-15)25-24-18-10-9-16(23)13-20(18)26(28)29/h4-13,27H,1-3H3/b25-24+
InChIKeyBIIPVYDWINGCAR-OCOZRVBESA-N
MW409.87 g/mol
LogP7.33
Rot. Bonds4

About 4-tert-butyl-2-[(4-chloro-2-nitrophenyl)diazenyl]-6-phenylphenol

4-tert-butyl-2-[(4-chloro-2-nitrophenyl)diazenyl]-6-phenylphenol (PubChem CID 135738326) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 4-tert-butyl-2-[(4-chloro-2-nitrophenyl)diazenyl]-6-phenylphenol.

Molecular Properties

Compound Name4-tert-butyl-2-[(4-chloro-2-nitrophenyl)diazenyl]-6-phenylphenol
PubChem CID135738326
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name4-tert-butyl-2-[(4-chloro-2-nitrophenyl)diazenyl]-6-phenylphenol
SMILESCC(C)(C)c1cc(/N=N/c2ccc(Cl)cc2[N+](=O)[O-])c(O)c(-c2ccccc2)c1
InChIInChI=1S/C22H20ClN3O3/c1-22(2,3)15-11-17(14-7-5-4-6-8-14)21(27)19(12-15)25-24-18-10-9-16(23)13-20(18)26(28)29/h4-13,27H,1-3H3/b25-24+
InChIKeyBIIPVYDWINGCAR-OCOZRVBESA-N
XLogP7.33
TPSA88.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.87
LogP ≤ 57.33
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 4-tert-butyl-2-[(4-chloro-2-nitrophenyl)diazenyl]-6-phenylphenol 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-tert-butyl-6-[(4-chloro-2-nitrophenyl)diazenyl]-4-(2-methylbutan-2-yl)phenol
CID 137295417
4-[(4-chloro-2-nitrophenyl)diazenyl]benzene-1,3-diol
CID 135554972
2,4-ditert-butyl-6-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]phenol
CID 135804131
4-chloro-2-nitro-1-(4-phenylphenyl)benzene
CID 153490333
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
2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol
CID 177451545
2-[(4-benzyl-2-nitrophenyl)diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol
CID 135708769
4-tert-butyl-2-nitro-1-phenylbenzene
CID 12541280
2-[[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol
CID 135980878
4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline
CID 164786582
4-chloro-1-(3,5-diphenylphenyl)-2-nitrobenzene
CID 121437434
2-[(4-chloro-2-nitrophenyl)diazenyl]-4-(3-hydroxypropyl)phenol
CID 135554929

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(4-chloro-2-nitrophenyl)diazenyl]-6-phenylphenol?
The IUPAC name of 4-tert-butyl-2-[(4-chloro-2-nitrophenyl)diazenyl]-6-phenylphenol (CID 135738326) is 4-tert-butyl-2-[(4-chloro-2-nitrophenyl)diazenyl]-6-phenylphenol.
What is the SMILES notation for 4-tert-butyl-2-[(4-chloro-2-nitrophenyl)diazenyl]-6-phenylphenol?
The canonical SMILES for 4-tert-butyl-2-[(4-chloro-2-nitrophenyl)diazenyl]-6-phenylphenol is CC(C)(C)c1cc(/N=N/c2ccc(Cl)cc2[N+](=O)[O-])c(O)c(-c2ccccc2)c1.
What is the InChIKey of 4-tert-butyl-2-[(4-chloro-2-nitrophenyl)diazenyl]-6-phenylphenol?
The InChIKey is BIIPVYDWINGCAR-OCOZRVBESA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-22(2,3)15-11-17(14-7-5-4-6-8-14)21(27)19(12-15)25-24-18-10-9-16(23)13-20(18)26(28)29/h4-13,27H,1-3H3/b25-24+.
What are the key properties of 4-tert-butyl-2-[(4-chloro-2-nitrophenyl)diazenyl]-6-phenylphenol?
4-tert-butyl-2-[(4-chloro-2-nitrophenyl)diazenyl]-6-phenylphenol has a molecular weight of 409.87 g/mol, XLogP of 7.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(4-chloro-2-nitrophenyl)diazenyl]-6-phenylphenol is sourced from PubChem (CID 135738326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).