2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate

C24H22N6O3 — CID 160643986

IUPAC2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1ccc(O)c(-n2nc3ccccc3n2)c1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C18H17N3O3.C6H5N3/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;1-2-4-6-5(3-1)7-9-8-6/h3-8,11,22H,1,9-10H2,2H3;1-4H,(H,7,8,9)
InChIKeyRJNSQZQAQGZQGI-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.75
Rot. Bonds5

About 2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate

2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate (PubChem CID 160643986) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
PubChem CID160643986
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Name2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1ccc(O)c(-n2nc3ccccc3n2)c1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C18H17N3O3.C6H5N3/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;1-2-4-6-5(3-1)7-9-8-6/h3-8,11,22H,1,9-10H2,2H3;1-4H,(H,7,8,9)
InChIKeyRJNSQZQAQGZQGI-UHFFFAOYSA-N
XLogP3.75
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate
CID 22723757
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate
CID 20700804
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
4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate
CID 171768656
3-[3-(4-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
CID 151598096
2-[3-(4,5-dihydrobenzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 163666877
4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate
CID 171768525
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate
CID 170402792
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

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate (CID 160643986) is 2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1ccc(O)c(-n2nc3ccccc3n2)c1.c1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is RJNSQZQAQGZQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3.C6H5N3/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;1-2-4-6-5(3-1)7-9-8-6/h3-8,11,22H,1,9-10H2,2H3;1-4H,(H,7,8,9).
What are the key properties of 2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate?
2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 442.48 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 160643986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).