[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl] carbonochloridate

C21H24ClN3O3 — CID 88753536

IUPAC[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl] carbonochloridate
SMILESCC(C)(C)c1cc(-n2nc3ccc(OC(=O)Cl)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H24ClN3O3/c1-20(2,3)12-9-14(21(4,5)6)18(26)17(10-12)25-23-15-8-7-13(28-19(22)27)11-16(15)24-25/h7-11,26H,1-6H3
InChIKeyMCGMYHGHRMXAFX-UHFFFAOYSA-N
MW401.89 g/mol
LogP5.46
Rot. Bonds2

About [2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl] carbonochloridate

[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl] carbonochloridate (PubChem CID 88753536) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is [2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl] carbonochloridate.

Molecular Properties

Compound Name[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl] carbonochloridate
PubChem CID88753536
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl] carbonochloridate
SMILESCC(C)(C)c1cc(-n2nc3ccc(OC(=O)Cl)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H24ClN3O3/c1-20(2,3)12-9-14(21(4,5)6)18(26)17(10-12)25-23-15-8-7-13(28-19(22)27)11-16(15)24-25/h7-11,26H,1-6H3
InChIKeyMCGMYHGHRMXAFX-UHFFFAOYSA-N
XLogP5.46
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.89
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158028605
2-(5-aminobenzotriazol-2-yl)-4,6-ditert-butylphenol
CID 58704461
2,4-ditert-butyl-6-(5-sulfanylbenzotriazol-2-yl)phenol
CID 137142820
2,4-ditert-butyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol
CID 14204967
2-[3-tert-butyl-4-hydroxy-5-(5-methoxybenzotriazol-2-yl)phenyl]ethyl prop-2-enoate
CID 139631334
methyl 2-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate
CID 130449214
2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158345963
2,4-ditert-butyl-6-(5-dodecylsulfonylbenzotriazol-2-yl)phenol
CID 15250399
2-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propanoic acid
CID 152531454
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;uranium;vanadium
CID 159773786
2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one
CID 160836131
4-tert-butyl-2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol
CID 21258670

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl] carbonochloridate?
The IUPAC name of [2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl] carbonochloridate (CID 88753536) is [2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl] carbonochloridate.
What is the SMILES notation for [2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl] carbonochloridate?
The canonical SMILES for [2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl] carbonochloridate is CC(C)(C)c1cc(-n2nc3ccc(OC(=O)Cl)cc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of [2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl] carbonochloridate?
The InChIKey is MCGMYHGHRMXAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-20(2,3)12-9-14(21(4,5)6)18(26)17(10-12)25-23-15-8-7-13(28-19(22)27)11-16(15)24-25/h7-11,26H,1-6H3.
What are the key properties of [2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl] carbonochloridate?
[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl] carbonochloridate has a molecular weight of 401.89 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl] carbonochloridate is sourced from PubChem (CID 88753536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).