2-[3-(4,5-dihydrobenzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate

C18H19N3O3 — CID 163666877

IUPAC2-[3-(4,5-dihydrobenzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1ccc(O)c(-n2nc3c(n2)CCC=C3)c1
InChIInChI=1S/C18H19N3O3/c1-12(2)18(23)24-10-9-13-7-8-17(22)16(11-13)21-19-14-5-3-4-6-15(14)20-21/h3,5,7-8,11,22H,1,4,6,9-10H2,2H3
InChIKeyIZFQOLDTSPUMGN-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.59
Rot. Bonds5

About 2-[3-(4,5-dihydrobenzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate

2-[3-(4,5-dihydrobenzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate (PubChem CID 163666877) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-[3-(4,5-dihydrobenzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3-(4,5-dihydrobenzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
PubChem CID163666877
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name2-[3-(4,5-dihydrobenzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1ccc(O)c(-n2nc3c(n2)CCC=C3)c1
InChIInChI=1S/C18H19N3O3/c1-12(2)18(23)24-10-9-13-7-8-17(22)16(11-13)21-19-14-5-3-4-6-15(14)20-21/h3,5,7-8,11,22H,1,4,6,9-10H2,2H3
InChIKeyIZFQOLDTSPUMGN-UHFFFAOYSA-N
XLogP2.59
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.59
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

2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 160643986
2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 22723737
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-(4-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
CID 151598096
3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoic acid;2-[3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoyloxy]ethyl 2-methylprop-2-enoate;deuterium monohydride;hydrofluoride
CID 159033602
2-(2-hydroxybenzotriazol-5-yl)ethyl 2-methylprop-2-enoate
CID 139707339
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate
CID 22723757
4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate
CID 171768525
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-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate
CID 20700804
4-[2-(6-hydroxy-1,3-benzodioxol-5-yl)benzotriazol-5-yl]butyl 2-methylprop-2-enoate
CID 137375984

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,5-dihydrobenzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3-(4,5-dihydrobenzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate (CID 163666877) is 2-[3-(4,5-dihydrobenzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3-(4,5-dihydrobenzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3-(4,5-dihydrobenzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1ccc(O)c(-n2nc3c(n2)CCC=C3)c1.
What is the InChIKey of 2-[3-(4,5-dihydrobenzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is IZFQOLDTSPUMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-12(2)18(23)24-10-9-13-7-8-17(22)16(11-13)21-19-14-5-3-4-6-15(14)20-21/h3,5,7-8,11,22H,1,4,6,9-10H2,2H3.
What are the key properties of 2-[3-(4,5-dihydrobenzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate?
2-[3-(4,5-dihydrobenzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 325.37 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,5-dihydrobenzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 163666877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).