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

C31H43ClN4O5 — CID 141264130

IUPAC(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate
SMILESCCCCCCCCON1C(C)(C)CC(OC(=O)COc2ccc(-n3nc4ccc(Cl)cc4n3)c(O)c2)CC1(C)C
InChIInChI=1S/C31H43ClN4O5/c1-6-7-8-9-10-11-16-40-36-30(2,3)19-24(20-31(36,4)5)41-29(38)21-39-23-13-15-27(28(37)18-23)35-33-25-14-12-22(32)17-26(25)34-35/h12-15,17-18,24,37H,6-11,16,19-21H2,1-5H3
InChIKeyNZKCBAXIUKEQIH-UHFFFAOYSA-N
MW587.16 g/mol
LogP7.02
Rot. Bonds13

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

(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate (PubChem CID 141264130) has the molecular formula C31H43ClN4O5 and a molecular weight of 587.16 g/mol. Its IUPAC name is (2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate.

Molecular Properties

Compound Name(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate
PubChem CID141264130
Molecular FormulaC31H43ClN4O5
Molecular Weight587.16 g/mol
Exact Mass586.29
IUPAC Name(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate
SMILESCCCCCCCCON1C(C)(C)CC(OC(=O)COc2ccc(-n3nc4ccc(Cl)cc4n3)c(O)c2)CC1(C)C
InChIInChI=1S/C31H43ClN4O5/c1-6-7-8-9-10-11-16-40-36-30(2,3)19-24(20-31(36,4)5)41-29(38)21-39-23-13-15-27(28(37)18-23)35-33-25-14-12-22(32)17-26(25)34-35/h12-15,17-18,24,37H,6-11,16,19-21H2,1-5H3
InChIKeyNZKCBAXIUKEQIH-UHFFFAOYSA-N
XLogP7.02
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.16
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-octoxypiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate?
The IUPAC name of (2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate (CID 141264130) is (2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate.
What is the SMILES notation for (2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate?
The canonical SMILES for (2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate is CCCCCCCCON1C(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-octoxypiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate?
The InChIKey is NZKCBAXIUKEQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClN4O5/c1-6-7-8-9-10-11-16-40-36-30(2,3)19-24(20-31(36,4)5)41-29(38)21-39-23-13-15-27(28(37)18-23)35-33-25-14-12-22(32)17-26(25)34-35/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-octoxypiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate?
(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate has a molecular weight of 587.16 g/mol, XLogP of 7.02, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl) 2-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]acetate is sourced from PubChem (CID 141264130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).