(2,2,6,6-tetramethyl-1-octylpiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate

C31H43ClN4O4 — CID 141264134

IUPAC(2,2,6,6-tetramethyl-1-octylpiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate
SMILESCCCCCCCCN1C(C)(C)CC(OC(=O)COc2ccc(-n3nc4ccc(Cl)cc4n3)c(O)c2)CC1(C)C
InChIInChI=1S/C31H43ClN4O4/c1-6-7-8-9-10-11-16-35-30(2,3)19-24(20-31(35,4)5)40-29(38)21-39-23-13-15-27(28(37)18-23)36-33-25-14-12-22(32)17-26(25)34-36/h12-15,17-18,24,37H,6-11,16,19-21H2,1-5H3
InChIKeyVNRVVNGHRFUOBU-UHFFFAOYSA-N
MW571.16 g/mol
LogP7.08
Rot. Bonds12

About (2,2,6,6-tetramethyl-1-octylpiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate

(2,2,6,6-tetramethyl-1-octylpiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate (PubChem CID 141264134) has the molecular formula C31H43ClN4O4 and a molecular weight of 571.16 g/mol. Its IUPAC name is (2,2,6,6-tetramethyl-1-octylpiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate.

Molecular Properties

Compound Name(2,2,6,6-tetramethyl-1-octylpiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate
PubChem CID141264134
Molecular FormulaC31H43ClN4O4
Molecular Weight571.16 g/mol
Exact Mass570.30
IUPAC Name(2,2,6,6-tetramethyl-1-octylpiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate
SMILESCCCCCCCCN1C(C)(C)CC(OC(=O)COc2ccc(-n3nc4ccc(Cl)cc4n3)c(O)c2)CC1(C)C
InChIInChI=1S/C31H43ClN4O4/c1-6-7-8-9-10-11-16-35-30(2,3)19-24(20-31(35,4)5)40-29(38)21-39-23-13-15-27(28(37)18-23)36-33-25-14-12-22(32)17-26(25)34-36/h12-15,17-18,24,37H,6-11,16,19-21H2,1-5H3
InChIKeyVNRVVNGHRFUOBU-UHFFFAOYSA-N
XLogP7.08
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.16
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethyl-1-octylpiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate?
The IUPAC name of (2,2,6,6-tetramethyl-1-octylpiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate (CID 141264134) is (2,2,6,6-tetramethyl-1-octylpiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate.
What is the SMILES notation for (2,2,6,6-tetramethyl-1-octylpiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate?
The canonical SMILES for (2,2,6,6-tetramethyl-1-octylpiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate is CCCCCCCCN1C(C)(C)CC(OC(=O)COc2ccc(-n3nc4ccc(Cl)cc4n3)c(O)c2)CC1(C)C.
What is the InChIKey of (2,2,6,6-tetramethyl-1-octylpiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate?
The InChIKey is VNRVVNGHRFUOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClN4O4/c1-6-7-8-9-10-11-16-35-30(2,3)19-24(20-31(35,4)5)40-29(38)21-39-23-13-15-27(28(37)18-23)36-33-25-14-12-22(32)17-26(25)34-36/h12-15,17-18,24,37H,6-11,16,19-21H2,1-5H3.
What are the key properties of (2,2,6,6-tetramethyl-1-octylpiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate?
(2,2,6,6-tetramethyl-1-octylpiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate has a molecular weight of 571.16 g/mol, XLogP of 7.08, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethyl-1-octylpiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate is sourced from PubChem (CID 141264134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).