4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate

C21H21N3O5 — CID 171768525

IUPAC4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate
SMILESC=C(C)C(=O)OCCCCOC(=O)c1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C21H21N3O5/c1-14(2)20(26)28-11-5-6-12-29-21(27)15-9-10-19(25)18(13-15)24-22-16-7-3-4-8-17(16)23-24/h3-4,7-10,13,25H,1,5-6,11-12H2,2H3
InChIKeyUUUXBKYWAWDGFA-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.18
Rot. Bonds8

About 4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate

4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate (PubChem CID 171768525) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate
PubChem CID171768525
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate
SMILESC=C(C)C(=O)OCCCCOC(=O)c1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C21H21N3O5/c1-14(2)20(26)28-11-5-6-12-29-21(27)15-9-10-19(25)18(13-15)24-22-16-7-3-4-8-17(16)23-24/h3-4,7-10,13,25H,1,5-6,11-12H2,2H3
InChIKeyUUUXBKYWAWDGFA-UHFFFAOYSA-N
XLogP3.18
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate
CID 171768656
6-propanoyloxyhexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate
CID 171768345
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
5-(2-methylprop-2-enoyloxy)pentyl 3-chloro-4-hydroxybenzoate
CID 11267383
2-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate
CID 23454979
3-[3-(4-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
CID 151598096
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-eneperoxoate
CID 89499220
3-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-hydroxybut-2-enoate
CID 67847766
2-[3-(benzotriazol-2-yl)-2-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 175051896
[6-[3-(benzotriazol-2-yl)-4-hydroxyanilino]-6-oxohexyl] 2-oxopropanoate
CID 171768648
4-[[3-(benzotriazol-2-yl)-4-hydroxybenzoyl]amino]butyl prop-2-enoate
CID 171768604

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate?
The IUPAC name of 4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate (CID 171768525) is 4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate.
What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate?
The canonical SMILES for 4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate is C=C(C)C(=O)OCCCCOC(=O)c1ccc(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate?
The InChIKey is UUUXBKYWAWDGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-14(2)20(26)28-11-5-6-12-29-21(27)15-9-10-19(25)18(13-15)24-22-16-7-3-4-8-17(16)23-24/h3-4,7-10,13,25H,1,5-6,11-12H2,2H3.
What are the key properties of 4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate?
4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate has a molecular weight of 395.42 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate is sourced from PubChem (CID 171768525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).