tert-butyl [2-(5-methylbenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate

C26H35N3O3 — CID 20702877

IUPACtert-butyl [2-(5-methylbenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate
SMILESCc1ccc2nn(-c3cc(C(C)(C)CC(C)(C)C)ccc3OC(=O)OC(C)(C)C)nc2c1
InChIInChI=1S/C26H35N3O3/c1-17-10-12-19-20(14-17)28-29(27-19)21-15-18(26(8,9)16-24(2,3)4)11-13-22(21)31-23(30)32-25(5,6)7/h10-15H,16H2,1-9H3
InChIKeyURIBGPXHKYWUPR-UHFFFAOYSA-N
MW437.58 g/mol
LogP6.76
Rot. Bonds4

About tert-butyl [2-(5-methylbenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate

tert-butyl [2-(5-methylbenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate (PubChem CID 20702877) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is tert-butyl [2-(5-methylbenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [2-(5-methylbenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate
PubChem CID20702877
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Nametert-butyl [2-(5-methylbenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate
SMILESCc1ccc2nn(-c3cc(C(C)(C)CC(C)(C)C)ccc3OC(=O)OC(C)(C)C)nc2c1
InChIInChI=1S/C26H35N3O3/c1-17-10-12-19-20(14-17)28-29(27-19)21-15-18(26(8,9)16-24(2,3)4)11-13-22(21)31-23(30)32-25(5,6)7/h10-15H,16H2,1-9H3
InChIKeyURIBGPXHKYWUPR-UHFFFAOYSA-N
XLogP6.76
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl [2-(5-chlorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate
CID 15475804
[2,5-bis(5-tert-butylbenzotriazol-2-yl)-4-formylphenyl] tert-butyl carbonate
CID 20702912
[2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] tert-butyl carbonate
CID 118443326
[4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenyl] acetate
CID 67843311
2-[5-(trifluoromethyl)benzotriazol-2-yl]-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol
CID 22506032
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-4-tert-butylphenol;2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-tert-butyl-2-[[5-tert-butyl-2-hydroxy-3-(5-methylbenzotriazol-2-yl)phenyl]methyl]-6-(5-methylbenzotriazol-2-yl)phenol;2-(5-chlorobenzotriazol-2-yl)-6-[[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]-4-methylphenol;2-(5-chlorobenzotriazol-2-yl)-6-[[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 159197986
2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalen-2-yl]benzotriazol-5-yl]ethyl prop-2-enoate
CID 20710201
tert-butyl (2-ethynyl-5-methylphenyl) carbonate
CID 59072439
2,5-dimethoxy-4-(5-methylbenzotriazol-2-yl)phenol
CID 21390054
[2-(benzotriazol-2-yl)-4-methylphenyl] pyridine-4-carboxylate
CID 872291
2-[4-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 25033003
iridium;bis(5-methyl-2-naphthalen-1-ylbenzotriazole);2,2,6,6-tetramethylheptane-3,5-dione
CID 25032664

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-(5-methylbenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate?
The IUPAC name of tert-butyl [2-(5-methylbenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate (CID 20702877) is tert-butyl [2-(5-methylbenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate.
What is the SMILES notation for tert-butyl [2-(5-methylbenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate?
The canonical SMILES for tert-butyl [2-(5-methylbenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate is Cc1ccc2nn(-c3cc(C(C)(C)CC(C)(C)C)ccc3OC(=O)OC(C)(C)C)nc2c1.
What is the InChIKey of tert-butyl [2-(5-methylbenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate?
The InChIKey is URIBGPXHKYWUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-17-10-12-19-20(14-17)28-29(27-19)21-15-18(26(8,9)16-24(2,3)4)11-13-22(21)31-23(30)32-25(5,6)7/h10-15H,16H2,1-9H3.
What are the key properties of tert-butyl [2-(5-methylbenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate?
tert-butyl [2-(5-methylbenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate has a molecular weight of 437.58 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-(5-methylbenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate is sourced from PubChem (CID 20702877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).