2-[5-tert-butyl-2-hydroxy-3-(triazol-2-yl)phenyl]ethyl 2-methylprop-2-enoate

C18H23N3O3 — CID 175322831

IUPAC2-[5-tert-butyl-2-hydroxy-3-(triazol-2-yl)phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(C(C)(C)C)cc(-n2nccn2)c1O
InChIInChI=1S/C18H23N3O3/c1-12(2)17(23)24-9-6-13-10-14(18(3,4)5)11-15(16(13)22)21-19-7-8-20-21/h7-8,10-11,22H,1,6,9H2,2-5H3
InChIKeyCTOWNVBHQJCWLO-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.93
Rot. Bonds5

About 2-[5-tert-butyl-2-hydroxy-3-(triazol-2-yl)phenyl]ethyl 2-methylprop-2-enoate

2-[5-tert-butyl-2-hydroxy-3-(triazol-2-yl)phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 175322831) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[5-tert-butyl-2-hydroxy-3-(triazol-2-yl)phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[5-tert-butyl-2-hydroxy-3-(triazol-2-yl)phenyl]ethyl 2-methylprop-2-enoate
PubChem CID175322831
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-[5-tert-butyl-2-hydroxy-3-(triazol-2-yl)phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(C(C)(C)C)cc(-n2nccn2)c1O
InChIInChI=1S/C18H23N3O3/c1-12(2)17(23)24-9-6-13-10-14(18(3,4)5)11-15(16(13)22)21-19-7-8-20-21/h7-8,10-11,22H,1,6,9H2,2-5H3
InChIKeyCTOWNVBHQJCWLO-UHFFFAOYSA-N
XLogP2.93
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-tert-butyl-2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate
CID 175490941
2-[3-(benzotriazol-2-yl)-5-[[3-(benzotriazol-2-yl)-2-hydroxy-5-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]methyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 18474465
2-(4-hydroxy-3,5-dimethylphenyl)ethyl 2-methylprop-2-enoate
CID 67989846
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate
CID 22723757
octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]propanoate
CID 21026906
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-(1,1,1-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxyethyl 2-methylprop-2-enoate
CID 58276095
3-[3-(5-chlorobenzotriazol-2-yl)-5-[[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]methyl]-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
CID 18474460
3-[3-(5-chlorobenzotriazol-2-yl)-5-ethyl-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
CID 59915533
2-[4-[2-[3,5-dimethyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl 2-methylprop-2-enoate
CID 19799411
2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]sulfonylphenyl]ethyl 2-methylprop-2-enoate
CID 67831254
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 158568782

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-2-hydroxy-3-(triazol-2-yl)phenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[5-tert-butyl-2-hydroxy-3-(triazol-2-yl)phenyl]ethyl 2-methylprop-2-enoate (CID 175322831) is 2-[5-tert-butyl-2-hydroxy-3-(triazol-2-yl)phenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[5-tert-butyl-2-hydroxy-3-(triazol-2-yl)phenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[5-tert-butyl-2-hydroxy-3-(triazol-2-yl)phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(C(C)(C)C)cc(-n2nccn2)c1O.
What is the InChIKey of 2-[5-tert-butyl-2-hydroxy-3-(triazol-2-yl)phenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is CTOWNVBHQJCWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-12(2)17(23)24-9-6-13-10-14(18(3,4)5)11-15(16(13)22)21-19-7-8-20-21/h7-8,10-11,22H,1,6,9H2,2-5H3.
What are the key properties of 2-[5-tert-butyl-2-hydroxy-3-(triazol-2-yl)phenyl]ethyl 2-methylprop-2-enoate?
2-[5-tert-butyl-2-hydroxy-3-(triazol-2-yl)phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 329.40 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-2-hydroxy-3-(triazol-2-yl)phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 175322831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).