[1-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-3-ethoxypropan-2-yl] 2-methylprop-2-enoate

C21H23N3O5 — CID 142563865

IUPAC[1-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-3-ethoxypropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COCC)COc1ccc(-n2nc3ccccc3n2)c(O)c1
InChIInChI=1S/C21H23N3O5/c1-4-27-12-16(29-21(26)14(2)3)13-28-15-9-10-19(20(25)11-15)24-22-17-7-5-6-8-18(17)23-24/h5-11,16,25H,2,4,12-13H2,1,3H3
InChIKeyXKSJTYRCLLVOKL-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.03
Rot. Bonds9

About [1-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-3-ethoxypropan-2-yl] 2-methylprop-2-enoate

[1-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-3-ethoxypropan-2-yl] 2-methylprop-2-enoate (PubChem CID 142563865) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is [1-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-3-ethoxypropan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-3-ethoxypropan-2-yl] 2-methylprop-2-enoate
PubChem CID142563865
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name[1-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-3-ethoxypropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COCC)COc1ccc(-n2nc3ccccc3n2)c(O)c1
InChIInChI=1S/C21H23N3O5/c1-4-27-12-16(29-21(26)14(2)3)13-28-15-9-10-19(20(25)11-15)24-22-17-7-5-6-8-18(17)23-24/h5-11,16,25H,2,4,12-13H2,1,3H3
InChIKeyXKSJTYRCLLVOKL-UHFFFAOYSA-N
XLogP3.03
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 101084004
2-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate
CID 23454979
[1-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-3-methoxypropan-2-yl] prop-2-enoate
CID 142563864
[1-ethoxy-3-(4-phenoxyphenoxy)propan-2-yl] 2-methylprop-2-enoate
CID 142355306
4-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]butan-2-yl 2-methylprop-2-enoate
CID 151732559
1-(4-benzoyl-3-hydroxyphenoxy)butan-2-yl 2-methylprop-2-enoate
CID 23434433
2-(benzotriazol-2-yl)-5-(2-propyloctoxy)phenol
CID 22131584
4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate
CID 171768656
2-(benzotriazol-2-yl)-5-[3-(4-ethenylphenoxy)-2-hydroxypropoxy]phenol
CID 20823273
2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 22723737
2-(benzotriazol-2-yl)-5-(1-hydroxyethoxy)phenol
CID 23459163
[1-[3-[2-(2-methylprop-2-enoyloxy)-3-(3-phenylphenoxy)propoxy]phenoxy]-3-(3-phenylphenoxy)propan-2-yl] 2-methylprop-2-enoate
CID 23111057

Frequently Asked Questions

What is the IUPAC name of [1-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-3-ethoxypropan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-3-ethoxypropan-2-yl] 2-methylprop-2-enoate (CID 142563865) is [1-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-3-ethoxypropan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-3-ethoxypropan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-3-ethoxypropan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(COCC)COc1ccc(-n2nc3ccccc3n2)c(O)c1.
What is the InChIKey of [1-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-3-ethoxypropan-2-yl] 2-methylprop-2-enoate?
The InChIKey is XKSJTYRCLLVOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-4-27-12-16(29-21(26)14(2)3)13-28-15-9-10-19(20(25)11-15)24-22-17-7-5-6-8-18(17)23-24/h5-11,16,25H,2,4,12-13H2,1,3H3.
What are the key properties of [1-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-3-ethoxypropan-2-yl] 2-methylprop-2-enoate?
[1-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-3-ethoxypropan-2-yl] 2-methylprop-2-enoate has a molecular weight of 397.43 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-3-ethoxypropan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 142563865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).