2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate

C19H19N3O3 — CID 22723757

IUPAC2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(C)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C19H19N3O3/c1-12(2)19(24)25-9-8-14-10-13(3)18(23)17(11-14)22-20-15-6-4-5-7-16(15)21-22/h4-7,10-11,23H,1,8-9H2,2-3H3
InChIKeyIWWZZPOKXSBQCA-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.10
Rot. Bonds5

About 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate

2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate (PubChem CID 22723757) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate
PubChem CID22723757
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(C)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C19H19N3O3/c1-12(2)19(24)25-9-8-14-10-13(3)18(23)17(11-14)22-20-15-6-4-5-7-16(15)21-22/h4-7,10-11,23H,1,8-9H2,2-3H3
InChIKeyIWWZZPOKXSBQCA-UHFFFAOYSA-N
XLogP3.10
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.10
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-[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
2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 160643986
2-(4-hydroxy-3,5-dimethylphenyl)ethyl 2-methylprop-2-enoate
CID 67989846
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
[2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate
CID 18716479
2-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate
CID 23454979
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-eneperoxoate
CID 89499220
2-[3-(benzotriazol-2-yl)-2-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 175051896
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
3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoyloxymethyl 3-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate;ethanol;2-ethoxyethoxymethanol;propane
CID 90817919

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate (CID 22723757) is 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(C)c(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is IWWZZPOKXSBQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-12(2)19(24)25-9-8-14-10-13(3)18(23)17(11-14)22-20-15-6-4-5-7-16(15)21-22/h4-7,10-11,23H,1,8-9H2,2-3H3.
What are the key properties of 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate?
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 337.38 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 22723757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).