methyl 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate

C15H12ClN3O4 — CID 139629146

IUPACmethyl 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1
InChIInChI=1S/C15H12ClN3O4/c1-22-15(21)8-23-10-3-5-13(14(20)7-10)19-17-11-4-2-9(16)6-12(11)18-19/h2-7,20H,8H2,1H3
InChIKeyGNDSXNJMBUPNLD-UHFFFAOYSA-N
MW333.73 g/mol
LogP2.33
Rot. Bonds4

About methyl 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate

methyl 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate (PubChem CID 139629146) has the molecular formula C15H12ClN3O4 and a molecular weight of 333.73 g/mol. Its IUPAC name is methyl 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate
PubChem CID139629146
Molecular FormulaC15H12ClN3O4
Molecular Weight333.73 g/mol
Exact Mass333.05
IUPAC Namemethyl 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1
InChIInChI=1S/C15H12ClN3O4/c1-22-15(21)8-23-10-3-5-13(14(20)7-10)19-17-11-4-2-9(16)6-12(11)18-19/h2-7,20H,8H2,1H3
InChIKeyGNDSXNJMBUPNLD-UHFFFAOYSA-N
XLogP2.33
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate (CID 139629146) is methyl 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate is COC(=O)COc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1.
What is the InChIKey of methyl 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate?
The InChIKey is GNDSXNJMBUPNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O4/c1-22-15(21)8-23-10-3-5-13(14(20)7-10)19-17-11-4-2-9(16)6-12(11)18-19/h2-7,20H,8H2,1H3.
What are the key properties of methyl 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate?
methyl 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate has a molecular weight of 333.73 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate is sourced from PubChem (CID 139629146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).