benzotriazol-1-yl 4-[5-[4-(3-methylbutoxy)phenyl]-1,2-oxazol-3-yl]benzenecarboperoxoate

C27H24N4O5 — CID 58428303

IUPACbenzotriazol-1-yl 4-[5-[4-(3-methylbutoxy)phenyl]-1,2-oxazol-3-yl]benzenecarboperoxoate
SMILESCC(C)CCOc1ccc(-c2cc(-c3ccc(C(=O)OOn4nnc5ccccc54)cc3)no2)cc1
InChIInChI=1S/C27H24N4O5/c1-18(2)15-16-33-22-13-11-20(12-14-22)26-17-24(29-34-26)19-7-9-21(10-8-19)27(32)35-36-31-25-6-4-3-5-23(25)28-30-31/h3-14,17-18H,15-16H2,1-2H3
InChIKeySJMCXZHSVTWFGG-UHFFFAOYSA-N
MW484.51 g/mol
LogP5.38
Rot. Bonds9

About benzotriazol-1-yl 4-[5-[4-(3-methylbutoxy)phenyl]-1,2-oxazol-3-yl]benzenecarboperoxoate

benzotriazol-1-yl 4-[5-[4-(3-methylbutoxy)phenyl]-1,2-oxazol-3-yl]benzenecarboperoxoate (PubChem CID 58428303) has the molecular formula C27H24N4O5 and a molecular weight of 484.51 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-(3-methylbutoxy)phenyl]-1,2-oxazol-3-yl]benzenecarboperoxoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[5-[4-(3-methylbutoxy)phenyl]-1,2-oxazol-3-yl]benzenecarboperoxoate
PubChem CID58428303
Molecular FormulaC27H24N4O5
Molecular Weight484.51 g/mol
Exact Mass484.17
IUPAC Namebenzotriazol-1-yl 4-[5-[4-(3-methylbutoxy)phenyl]-1,2-oxazol-3-yl]benzenecarboperoxoate
SMILESCC(C)CCOc1ccc(-c2cc(-c3ccc(C(=O)OOn4nnc5ccccc54)cc3)no2)cc1
InChIInChI=1S/C27H24N4O5/c1-18(2)15-16-33-22-13-11-20(12-14-22)26-17-24(29-34-26)19-7-9-21(10-8-19)27(32)35-36-31-25-6-4-3-5-23(25)28-30-31/h3-14,17-18H,15-16H2,1-2H3
InChIKeySJMCXZHSVTWFGG-UHFFFAOYSA-N
XLogP5.38
TPSA101.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[5-[4-(3-methylbutoxy)phenyl]-1,2-oxazol-3-yl]benzenecarboperoxoate?
The IUPAC name of benzotriazol-1-yl 4-[5-[4-(3-methylbutoxy)phenyl]-1,2-oxazol-3-yl]benzenecarboperoxoate (CID 58428303) is benzotriazol-1-yl 4-[5-[4-(3-methylbutoxy)phenyl]-1,2-oxazol-3-yl]benzenecarboperoxoate.
What is the SMILES notation for benzotriazol-1-yl 4-[5-[4-(3-methylbutoxy)phenyl]-1,2-oxazol-3-yl]benzenecarboperoxoate?
The canonical SMILES for benzotriazol-1-yl 4-[5-[4-(3-methylbutoxy)phenyl]-1,2-oxazol-3-yl]benzenecarboperoxoate is CC(C)CCOc1ccc(-c2cc(-c3ccc(C(=O)OOn4nnc5ccccc54)cc3)no2)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[5-[4-(3-methylbutoxy)phenyl]-1,2-oxazol-3-yl]benzenecarboperoxoate?
The InChIKey is SJMCXZHSVTWFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O5/c1-18(2)15-16-33-22-13-11-20(12-14-22)26-17-24(29-34-26)19-7-9-21(10-8-19)27(32)35-36-31-25-6-4-3-5-23(25)28-30-31/h3-14,17-18H,15-16H2,1-2H3.
What are the key properties of benzotriazol-1-yl 4-[5-[4-(3-methylbutoxy)phenyl]-1,2-oxazol-3-yl]benzenecarboperoxoate?
benzotriazol-1-yl 4-[5-[4-(3-methylbutoxy)phenyl]-1,2-oxazol-3-yl]benzenecarboperoxoate has a molecular weight of 484.51 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-[5-[4-(3-methylbutoxy)phenyl]-1,2-oxazol-3-yl]benzenecarboperoxoate is sourced from PubChem (CID 58428303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).