[2-(benzotriazol-2-yl)-4-methylphenyl] 3,5-ditert-butylbenzoate

C28H31N3O2 — CID 2066075

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 3,5-ditert-butylbenzoate
SMILESCc1ccc(OC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C28H31N3O2/c1-18-12-13-25(24(14-18)31-29-22-10-8-9-11-23(22)30-31)33-26(32)19-15-20(27(2,3)4)17-21(16-19)28(5,6)7/h8-17H,1-7H3
InChIKeySEESLNDKNCTWOB-UHFFFAOYSA-N
MW441.58 g/mol
LogP6.54
Rot. Bonds3

About [2-(benzotriazol-2-yl)-4-methylphenyl] 3,5-ditert-butylbenzoate

[2-(benzotriazol-2-yl)-4-methylphenyl] 3,5-ditert-butylbenzoate (PubChem CID 2066075) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 3,5-ditert-butylbenzoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 3,5-ditert-butylbenzoate
PubChem CID2066075
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 3,5-ditert-butylbenzoate
SMILESCc1ccc(OC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C28H31N3O2/c1-18-12-13-25(24(14-18)31-29-22-10-8-9-11-23(22)30-31)33-26(32)19-15-20(27(2,3)4)17-21(16-19)28(5,6)7/h8-17H,1-7H3
InChIKeySEESLNDKNCTWOB-UHFFFAOYSA-N
XLogP6.54
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 3,5-ditert-butylbenzoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 3,5-ditert-butylbenzoate (CID 2066075) is [2-(benzotriazol-2-yl)-4-methylphenyl] 3,5-ditert-butylbenzoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 3,5-ditert-butylbenzoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 3,5-ditert-butylbenzoate is Cc1ccc(OC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 3,5-ditert-butylbenzoate?
The InChIKey is SEESLNDKNCTWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-18-12-13-25(24(14-18)31-29-22-10-8-9-11-23(22)30-31)33-26(32)19-15-20(27(2,3)4)17-21(16-19)28(5,6)7/h8-17H,1-7H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 3,5-ditert-butylbenzoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 3,5-ditert-butylbenzoate has a molecular weight of 441.58 g/mol, XLogP of 6.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-4-methylphenyl] 3,5-ditert-butylbenzoate is sourced from PubChem (CID 2066075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).