4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate

C20H21N3O4 — CID 171768656

IUPAC4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCOc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H21N3O4/c1-14(2)20(25)27-12-6-5-11-26-15-9-10-19(24)18(13-15)23-21-16-7-3-4-8-17(16)22-23/h3-4,7-10,13,24H,1,5-6,11-12H2,2H3
InChIKeyQNPRKMSPSKFNDZ-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.40
Rot. Bonds8

About 4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate

4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate (PubChem CID 171768656) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate
PubChem CID171768656
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCOc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H21N3O4/c1-14(2)20(25)27-12-6-5-11-26-15-9-10-19(24)18(13-15)23-21-16-7-3-4-8-17(16)22-23/h3-4,7-10,13,24H,1,5-6,11-12H2,2H3
InChIKeyQNPRKMSPSKFNDZ-UHFFFAOYSA-N
XLogP3.40
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate
CID 171768525
2-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate
CID 23454979
3-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]propyl 2-hydroxybut-2-enoate
CID 67847766
2-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]ethyl carbonochloridate
CID 19996273
2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 160643986
[3-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 101084004
2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 22723737
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
6-propanoyloxyhexyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate
CID 171768345
8-naphthalen-2-yloxyoctyl 2-methylprop-2-enoate
CID 67166599
2-[3-(benzotriazol-2-yl)-2-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 175051896

Frequently Asked Questions

What is the IUPAC name of 4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate?
The IUPAC name of 4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate (CID 171768656) is 4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCOc1ccc(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate?
The InChIKey is QNPRKMSPSKFNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-14(2)20(25)27-12-6-5-11-26-15-9-10-19(24)18(13-15)23-21-16-7-3-4-8-17(16)22-23/h3-4,7-10,13,24H,1,5-6,11-12H2,2H3.
What are the key properties of 4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate?
4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate has a molecular weight of 367.41 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 171768656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).