3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate

C23H26ClN3O4 — CID 18680650

IUPAC3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H26ClN3O4/c1-14(2)22(29)31-10-6-9-30-16-12-17(23(3,4)5)21(28)20(13-16)27-25-18-8-7-15(24)11-19(18)26-27/h7-8,11-13,28H,1,6,9-10H2,2-5H3
InChIKeyBTGYQHGWZLBJOB-UHFFFAOYSA-N
MW443.93 g/mol
LogP4.97
Rot. Bonds7

About 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate

3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate (PubChem CID 18680650) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate
PubChem CID18680650
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC Name3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H26ClN3O4/c1-14(2)22(29)31-10-6-9-30-16-12-17(23(3,4)5)21(28)20(13-16)27-25-18-8-7-15(24)11-19(18)26-27/h7-8,11-13,28H,1,6,9-10H2,2-5H3
InChIKeyBTGYQHGWZLBJOB-UHFFFAOYSA-N
XLogP4.97
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-tert-Butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl)propyl methacrylate
CID 13684898
2-hydroxy-5-methoxy-3-(5-(trifluoromethyl)-2H-benzo[d][1,2,3]triazol-2-yl)benzyl methacrylate
CID 59317397
3-(5-fluoro-2H-benzo[d][1,2,3]triazol-2-yl)-2-hydroxy-5-methoxybenzyl methacrylate
CID 59317400
3-[3-Tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]propyl 2-methylprop-2-enoate
CID 89901961
2-Tert-butyl-4-(3-hydroxypropoxy)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
CID 89908459
(E)-4-[2-hydroxy-5-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylbut-2-enoic acid
CID 89912457
4-[3-(5-Fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylidenebutanoic acid
CID 91190824
3-[3-Tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]propyl prop-2-enoate
CID 117974862
(E)-4-[3-(5-fluorobenzotriazol-2-yl)-2-hydroxy-5-methoxyphenyl]-2-methylbut-2-enoic acid
CID 138584185
2-Tert-butyl-6-(5-fluorobenzotriazol-2-yl)-4-methoxyphenol
CID 139811166
3-[3-Tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]propyl but-2-enoate
CID 141538450
Ethane;[2-hydroxy-5-methoxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl 2-methylprop-2-enoate
CID 144272816

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate (CID 18680650) is 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate?
The InChIKey is BTGYQHGWZLBJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4/c1-14(2)22(29)31-10-6-9-30-16-12-17(23(3,4)5)21(28)20(13-16)27-25-18-8-7-15(24)11-19(18)26-27/h7-8,11-13,28H,1,6,9-10H2,2-5H3.
What are the key properties of 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate?
3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate has a molecular weight of 443.93 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 18680650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).