(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-tert-butyl-5-[4-(3-chlorophenyl)triazol-2-yl]-4-hydroxyphenyl]propanoate

C36H49ClN4O4 — CID 87978466

IUPAC(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-tert-butyl-5-[4-(3-chlorophenyl)triazol-2-yl]-4-hydroxyphenyl]propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OC2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)cc(-n2ncc(-c3cccc(Cl)c3)n2)c1O
InChIInChI=1S/C36H49ClN4O4/c1-34(2,3)29-18-24(19-31(33(29)43)40-38-23-30(39-40)25-12-11-13-26(37)20-25)16-17-32(42)44-28-21-35(4,5)41(36(6,7)22-28)45-27-14-9-8-10-15-27/h11-13,18-20,23,27-28,43H,8-10,14-17,21-22H2,1-7H3
InChIKeyDHWWHLNKNVAIHD-UHFFFAOYSA-N
MW637.27 g/mol
LogP8.35
Rot. Bonds8

About (1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-tert-butyl-5-[4-(3-chlorophenyl)triazol-2-yl]-4-hydroxyphenyl]propanoate

(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-tert-butyl-5-[4-(3-chlorophenyl)triazol-2-yl]-4-hydroxyphenyl]propanoate (PubChem CID 87978466) has the molecular formula C36H49ClN4O4 and a molecular weight of 637.27 g/mol. Its IUPAC name is (1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-tert-butyl-5-[4-(3-chlorophenyl)triazol-2-yl]-4-hydroxyphenyl]propanoate.

Molecular Properties

Compound Name(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-tert-butyl-5-[4-(3-chlorophenyl)triazol-2-yl]-4-hydroxyphenyl]propanoate
PubChem CID87978466
Molecular FormulaC36H49ClN4O4
Molecular Weight637.27 g/mol
Exact Mass636.34
IUPAC Name(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-tert-butyl-5-[4-(3-chlorophenyl)triazol-2-yl]-4-hydroxyphenyl]propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OC2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)cc(-n2ncc(-c3cccc(Cl)c3)n2)c1O
InChIInChI=1S/C36H49ClN4O4/c1-34(2,3)29-18-24(19-31(33(29)43)40-38-23-30(39-40)25-12-11-13-26(37)20-25)16-17-32(42)44-28-21-35(4,5)41(36(6,7)22-28)45-27-14-9-8-10-15-27/h11-13,18-20,23,27-28,43H,8-10,14-17,21-22H2,1-7H3
InChIKeyDHWWHLNKNVAIHD-UHFFFAOYSA-N
XLogP8.35
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.27
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-tert-butyl-5-[4-(3-chlorophenyl)triazol-2-yl]-4-hydroxyphenyl]propanoate?
The IUPAC name of (1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-tert-butyl-5-[4-(3-chlorophenyl)triazol-2-yl]-4-hydroxyphenyl]propanoate (CID 87978466) is (1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-tert-butyl-5-[4-(3-chlorophenyl)triazol-2-yl]-4-hydroxyphenyl]propanoate.
What is the SMILES notation for (1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-tert-butyl-5-[4-(3-chlorophenyl)triazol-2-yl]-4-hydroxyphenyl]propanoate?
The canonical SMILES for (1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-tert-butyl-5-[4-(3-chlorophenyl)triazol-2-yl]-4-hydroxyphenyl]propanoate is CC(C)(C)c1cc(CCC(=O)OC2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)cc(-n2ncc(-c3cccc(Cl)c3)n2)c1O.
What is the InChIKey of (1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-tert-butyl-5-[4-(3-chlorophenyl)triazol-2-yl]-4-hydroxyphenyl]propanoate?
The InChIKey is DHWWHLNKNVAIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49ClN4O4/c1-34(2,3)29-18-24(19-31(33(29)43)40-38-23-30(39-40)25-12-11-13-26(37)20-25)16-17-32(42)44-28-21-35(4,5)41(36(6,7)22-28)45-27-14-9-8-10-15-27/h11-13,18-20,23,27-28,43H,8-10,14-17,21-22H2,1-7H3.
What are the key properties of (1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-tert-butyl-5-[4-(3-chlorophenyl)triazol-2-yl]-4-hydroxyphenyl]propanoate?
(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-tert-butyl-5-[4-(3-chlorophenyl)triazol-2-yl]-4-hydroxyphenyl]propanoate has a molecular weight of 637.27 g/mol, XLogP of 8.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-tert-butyl-5-[4-(3-chlorophenyl)triazol-2-yl]-4-hydroxyphenyl]propanoate is sourced from PubChem (CID 87978466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).