2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate;2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate

C46H53ClN6O6 — CID 160900164

IUPAC2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate;2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)CC)c1.C=C(C)C(=O)OCCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1
InChIInChI=1S/C23H26ClN3O3.C23H27N3O3/c1-6-23(4,5)17-11-15(9-10-30-22(29)14(2)3)12-20(21(17)28)27-25-18-8-7-16(24)13-19(18)26-27;1-6-23(4,5)17-13-16(11-12-29-22(28)15(2)3)14-20(21(17)27)26-24-18-9-7-8-10-19(18)25-26/h7-8,11-13,28H,2,6,9-10H2,1,3-5H3;7-10,13-14,27H,2,6,11-12H2,1,3-5H3
InChIKeySPKAASACVSZVSO-UHFFFAOYSA-N
MW821.42 g/mol
LogP9.60
Rot. Bonds14

About 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate;2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate

2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate;2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 160900164) has the molecular formula C46H53ClN6O6 and a molecular weight of 821.42 g/mol. Its IUPAC name is 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate;2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate;2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate
PubChem CID160900164
Molecular FormulaC46H53ClN6O6
Molecular Weight821.42 g/mol
Exact Mass820.37
IUPAC Name2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate;2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)CC)c1.C=C(C)C(=O)OCCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1
InChIInChI=1S/C23H26ClN3O3.C23H27N3O3/c1-6-23(4,5)17-11-15(9-10-30-22(29)14(2)3)12-20(21(17)28)27-25-18-8-7-16(24)13-19(18)26-27;1-6-23(4,5)17-13-16(11-12-29-22(28)15(2)3)14-20(21(17)27)26-24-18-9-7-8-10-19(18)25-26/h7-8,11-13,28H,2,6,9-10H2,1,3-5H3;7-10,13-14,27H,2,6,11-12H2,1,3-5H3
InChIKeySPKAASACVSZVSO-UHFFFAOYSA-N
XLogP9.60
TPSA154.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.42
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate;2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

3-[3-(5-chlorobenzotriazol-2-yl)-5-ethyl-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
CID 59915533
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate
CID 22723757
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
2-[2-(5-chlorobenzotriazol-2-yl)phenyl]ethyl 2-methylprop-2-enoate
CID 174466915
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-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 22723737
2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]acetohydrazide
CID 139839139
CID 160893708
CID 160893708
2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 160643986
4-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]butanoic acid
CID 139839163
[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]methyl 2-methylprop-2-enoate;[3-[2-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]acetyl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate;[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]methyl 2-methylprop-2-enoate;[4-hydroxy-3-(2-hydroxybenzoyl)phenyl]methyl 2-methylprop-2-enoate
CID 90863087
3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide
CID 23567676

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate;2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate;2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate (CID 160900164) is 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate;2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate;2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate;2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)CC)c1.C=C(C)C(=O)OCCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1.
What is the InChIKey of 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate;2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is SPKAASACVSZVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3.C23H27N3O3/c1-6-23(4,5)17-11-15(9-10-30-22(29)14(2)3)12-20(21(17)28)27-25-18-8-7-16(24)13-19(18)26-27;1-6-23(4,5)17-13-16(11-12-29-22(28)15(2)3)14-20(21(17)27)26-24-18-9-7-8-10-19(18)25-26/h7-8,11-13,28H,2,6,9-10H2,1,3-5H3;7-10,13-14,27H,2,6,11-12H2,1,3-5H3.
What are the key properties of 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate;2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate?
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate;2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 821.42 g/mol, XLogP of 9.60, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate;2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 160900164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).