[2-acetyloxy-3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]propyl] 2,2-dimethylbutanoate

C23H26ClN3O6 — CID 21131152

IUPAC[2-acetyloxy-3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]propyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(COc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1)OC(C)=O
InChIInChI=1S/C23H26ClN3O6/c1-5-23(3,4)22(30)32-13-17(33-14(2)28)12-31-16-7-9-20(21(29)11-16)27-25-18-8-6-15(24)10-19(18)26-27/h6-11,17,29H,5,12-13H2,1-4H3
InChIKeyAVWBNZBFSXVXOG-UHFFFAOYSA-N
MW475.93 g/mol
LogP4.07
Rot. Bonds9

About [2-acetyloxy-3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]propyl] 2,2-dimethylbutanoate

[2-acetyloxy-3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]propyl] 2,2-dimethylbutanoate (PubChem CID 21131152) has the molecular formula C23H26ClN3O6 and a molecular weight of 475.93 g/mol. Its IUPAC name is [2-acetyloxy-3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]propyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-acetyloxy-3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]propyl] 2,2-dimethylbutanoate
PubChem CID21131152
Molecular FormulaC23H26ClN3O6
Molecular Weight475.93 g/mol
Exact Mass475.15
IUPAC Name[2-acetyloxy-3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]propyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(COc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1)OC(C)=O
InChIInChI=1S/C23H26ClN3O6/c1-5-23(3,4)22(30)32-13-17(33-14(2)28)12-31-16-7-9-20(21(29)11-16)27-25-18-8-6-15(24)10-19(18)26-27/h6-11,17,29H,5,12-13H2,1-4H3
InChIKeyAVWBNZBFSXVXOG-UHFFFAOYSA-N
XLogP4.07
TPSA112.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1,3-Benzenediol, 4-(5-chloro-2H-benzotriazol-2-yl)-, 1-benzoate
CID 11382978
5-[4-(5-Chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethyl-pentanoic acid
CID 127035749
3-[4-(5-Chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethyl-propanoic acid
CID 127035012
2-[4-(5-Chlorobenzotriazol-2-yl)phenoxy]-2-methyl-propanoic acid
CID 86101451
2-(2-Hydroxy-4-methacryloyloxyphenyl)-2h-benzotriazole
CID 15672475
4-[4-(2h-Benzotriazol-2-yl)-3-hydroxyphenoxy]butanoic acid
CID 129673218
2-(2-Hydroxy-4-isobutoxyphenyl)-2h-benzotriazole
CID 11231417
5-Chloro-2-(2,4-dimethoxyphenyl)benzotriazole
CID 13953250
2-(5-Chlorobenzotriazol-2-yl)-5-methoxyphenol
CID 13953253
2-(Benzotriazol-2-yl)-5-heptan-3-yloxyphenol
CID 15219388
2-(Benzotriazol-2-yl)-5-hexan-2-yloxyphenol
CID 15219389
2-(2H-benzotriazol-2-yl)-5-(1-ethylbutoxy)Phenol
CID 15219390

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]propyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-acetyloxy-3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]propyl] 2,2-dimethylbutanoate (CID 21131152) is [2-acetyloxy-3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]propyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-acetyloxy-3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]propyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-acetyloxy-3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]propyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(COc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1)OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]propyl] 2,2-dimethylbutanoate?
The InChIKey is AVWBNZBFSXVXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O6/c1-5-23(3,4)22(30)32-13-17(33-14(2)28)12-31-16-7-9-20(21(29)11-16)27-25-18-8-6-15(24)10-19(18)26-27/h6-11,17,29H,5,12-13H2,1-4H3.
What are the key properties of [2-acetyloxy-3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]propyl] 2,2-dimethylbutanoate?
[2-acetyloxy-3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]propyl] 2,2-dimethylbutanoate has a molecular weight of 475.93 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]propyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 21131152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).