[5-deuterio-3-(5-ethenylbenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate

C19H17N3O3 — CID 58461704

IUPAC[5-deuterio-3-(5-ethenylbenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate
SMILES[2H]c1cc(COC(=O)C(=C)C)c(O)c(-n2nc3ccc(C=C)cc3n2)c1
InChIInChI=1S/C19H17N3O3/c1-4-13-8-9-15-16(10-13)21-22(20-15)17-7-5-6-14(18(17)23)11-25-19(24)12(2)3/h4-10,23H,1-2,11H2,3H3/i5D
InChIKeyCTSLVAORTPVVOB-UICOGKGYSA-N
MW336.37 g/mol
LogP3.39
Rot. Bonds5

About [5-deuterio-3-(5-ethenylbenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate

[5-deuterio-3-(5-ethenylbenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate (PubChem CID 58461704) has the molecular formula C19H17N3O3 and a molecular weight of 336.37 g/mol. Its IUPAC name is [5-deuterio-3-(5-ethenylbenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-deuterio-3-(5-ethenylbenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate
PubChem CID58461704
Molecular FormulaC19H17N3O3
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Name[5-deuterio-3-(5-ethenylbenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate
SMILES[2H]c1cc(COC(=O)C(=C)C)c(O)c(-n2nc3ccc(C=C)cc3n2)c1
InChIInChI=1S/C19H17N3O3/c1-4-13-8-9-15-16(10-13)21-22(20-15)17-7-5-6-14(18(17)23)11-25-19(24)12(2)3/h4-10,23H,1-2,11H2,3H3/i5D
InChIKeyCTSLVAORTPVVOB-UICOGKGYSA-N
XLogP3.39
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.39
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-Propenoic acid, 2-methyl-, 2-[3-(2H-benzotriazol-2-yl)-4-hydroxyphenyl]ethyl ester
CID 726893
2-(3'-tert-Butyl-2'-hydroxy-5'-(2-methoxycarbonylethyl)phenyl)benzotriazole
CID 93481
3-(3-(2H-Benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl)propionic acid
CID 158619
Benzenepropanoic acid, 3-(2H-benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxy-, 1,1'-(1,6-hexanediyl) ester
CID 3086183
2,2-Dimethyl-3-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid
CID 127034829
Octyl 3-(3-(2H-benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl)propanoate
CID 9868461
2-[3-(Benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 67703333
2(2-Hydroxy-3-ethylphenyl)2h-benzotriazole
CID 13580810
2-(2-Hydroxyl-3-t-butyl-5-(2-octyloxycarbonyl)ethyl-phenyl)2h-benzo-triazole
CID 21884998
2(2-Hydroxy-3-vinylphenyl)2h-benzo-triazole
CID 89349997
2-[3-(4,5-Dihydrobenzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 163666877
4-Methylhexyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
CID 86220

Frequently Asked Questions

What is the IUPAC name of [5-deuterio-3-(5-ethenylbenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [5-deuterio-3-(5-ethenylbenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate (CID 58461704) is [5-deuterio-3-(5-ethenylbenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [5-deuterio-3-(5-ethenylbenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [5-deuterio-3-(5-ethenylbenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate is [2H]c1cc(COC(=O)C(=C)C)c(O)c(-n2nc3ccc(C=C)cc3n2)c1.
What is the InChIKey of [5-deuterio-3-(5-ethenylbenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate?
The InChIKey is CTSLVAORTPVVOB-UICOGKGYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-4-13-8-9-15-16(10-13)21-22(20-15)17-7-5-6-14(18(17)23)11-25-19(24)12(2)3/h4-10,23H,1-2,11H2,3H3/i5D.
What are the key properties of [5-deuterio-3-(5-ethenylbenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate?
[5-deuterio-3-(5-ethenylbenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate has a molecular weight of 336.37 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-deuterio-3-(5-ethenylbenzotriazol-2-yl)-2-hydroxyphenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 58461704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).