2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate

C22H26ClN3O4 — CID 23547562

IUPAC2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCCOc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1
InChIInChI=1S/C22H26ClN3O4/c1-3-5-6-15(4-2)22(28)30-12-11-29-17-8-10-20(21(27)14-17)26-24-18-9-7-16(23)13-19(18)25-26/h7-10,13-15,27H,3-6,11-12H2,1-2H3
InChIKeyIIWDMVXFDRCSRU-UHFFFAOYSA-N
MW431.92 g/mol
LogP4.92
Rot. Bonds10

About 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate

2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate (PubChem CID 23547562) has the molecular formula C22H26ClN3O4 and a molecular weight of 431.92 g/mol. Its IUPAC name is 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate.

Molecular Properties

Compound Name2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate
PubChem CID23547562
Molecular FormulaC22H26ClN3O4
Molecular Weight431.92 g/mol
Exact Mass431.16
IUPAC Name2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCCOc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1
InChIInChI=1S/C22H26ClN3O4/c1-3-5-6-15(4-2)22(28)30-12-11-29-17-8-10-20(21(27)14-17)26-24-18-9-7-16(23)13-19(18)25-26/h7-10,13-15,27H,3-6,11-12H2,1-2H3
InChIKeyIIWDMVXFDRCSRU-UHFFFAOYSA-N
XLogP4.92
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4-[4-(2h-Benzotriazol-2-yl)-3-hydroxyphenoxy]butanoic acid
CID 129673218
2-[4-[3-[2-(Benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]-2-methoxyacetic acid
CID 11648437
2-(5-Chlorobenzotriazol-2-yl)-5-methoxyphenol
CID 13953253
[4-(Benzotriazol-2-yl)-3-hydroxyphenyl] 4-chlorobenzoate
CID 18781765
[4-(5-Chlorobenzotriazol-2-yl)-3-hydroxyphenyl] 4-methylbenzoate
CID 18781766
2-[4-(Benzotriazol-2-yl)-3-hydroxyphenoxy]ethyl carbonochloridate
CID 19996275
2-(5-Chlorobenzotriazol-2-yl)-5-propoxyphenol
CID 20187128
2-(5-Chlorobenzotriazol-2-yl)-5-ethoxyphenol
CID 20187130
[4-(5-Chlorobenzotriazol-2-yl)-3-hydroxyphenyl] prop-2-enoate
CID 20481879

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate?
The IUPAC name of 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate (CID 23547562) is 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate.
What is the SMILES notation for 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate?
The canonical SMILES for 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate is CCCCC(CC)C(=O)OCCOc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1.
What is the InChIKey of 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate?
The InChIKey is IIWDMVXFDRCSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4/c1-3-5-6-15(4-2)22(28)30-12-11-29-17-8-10-20(21(27)14-17)26-24-18-9-7-16(23)13-19(18)25-26/h7-10,13-15,27H,3-6,11-12H2,1-2H3.
What are the key properties of 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate?
2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate has a molecular weight of 431.92 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-ethylhexanoate is sourced from PubChem (CID 23547562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).