methyl 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate

C20H22ClN3O3 — CID 3019140

IUPACmethyl 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate
SMILESCOC(=O)CCc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H22ClN3O3/c1-20(2,3)14-9-12(5-8-18(25)27-4)10-17(19(14)26)24-22-15-7-6-13(21)11-16(15)23-24/h6-7,9-11,26H,5,8H2,1-4H3
InChIKeyVRBLLGLKTUGCSG-UHFFFAOYSA-N
MW387.87 g/mol
LogP4.18
Rot. Bonds4

About methyl 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate

methyl 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate (PubChem CID 3019140) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is methyl 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate
PubChem CID3019140
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Namemethyl 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate
SMILESCOC(=O)CCc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H22ClN3O3/c1-20(2,3)14-9-12(5-8-18(25)27-4)10-17(19(14)26)24-22-15-7-6-13(21)11-16(15)23-24/h6-7,9-11,26H,5,8H2,1-4H3
InChIKeyVRBLLGLKTUGCSG-UHFFFAOYSA-N
XLogP4.18
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate?
The IUPAC name of methyl 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate (CID 3019140) is methyl 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate.
What is the SMILES notation for methyl 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate?
The canonical SMILES for methyl 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate is COC(=O)CCc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of methyl 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate?
The InChIKey is VRBLLGLKTUGCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-20(2,3)14-9-12(5-8-18(25)27-4)10-17(19(14)26)24-22-15-7-6-13(21)11-16(15)23-24/h6-7,9-11,26H,5,8H2,1-4H3.
What are the key properties of methyl 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate?
methyl 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate has a molecular weight of 387.87 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate is sourced from PubChem (CID 3019140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).