2-piperidin-1-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate

C23H27ClN4O4 — CID 78319535

IUPAC2-piperidin-1-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate
SMILESO=C(CCCOc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1)OCCN1CCCCC1
InChIInChI=1S/C23H27ClN4O4/c24-17-6-8-19-20(15-17)26-28(25-19)21-9-7-18(16-22(21)29)31-13-4-5-23(30)32-14-12-27-10-2-1-3-11-27/h6-9,15-16,29H,1-5,10-14H2
InChIKeyDMDULFRFLHYGJZ-UHFFFAOYSA-N
MW458.95 g/mol
LogP3.97
Rot. Bonds9

About 2-piperidin-1-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate

2-piperidin-1-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate (PubChem CID 78319535) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate.

Molecular Properties

Compound Name2-piperidin-1-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate
PubChem CID78319535
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Name2-piperidin-1-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate
SMILESO=C(CCCOc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1)OCCN1CCCCC1
InChIInChI=1S/C23H27ClN4O4/c24-17-6-8-19-20(15-17)26-28(25-19)21-9-7-18(16-22(21)29)31-13-4-5-23(30)32-14-12-27-10-2-1-3-11-27/h6-9,15-16,29H,1-5,10-14H2
InChIKeyDMDULFRFLHYGJZ-UHFFFAOYSA-N
XLogP3.97
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.97
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-piperidin-1-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate?
The IUPAC name of 2-piperidin-1-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate (CID 78319535) is 2-piperidin-1-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate.
What is the SMILES notation for 2-piperidin-1-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate?
The canonical SMILES for 2-piperidin-1-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate is O=C(CCCOc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1)OCCN1CCCCC1.
What is the InChIKey of 2-piperidin-1-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate?
The InChIKey is DMDULFRFLHYGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c24-17-6-8-19-20(15-17)26-28(25-19)21-9-7-18(16-22(21)29)31-13-4-5-23(30)32-14-12-27-10-2-1-3-11-27/h6-9,15-16,29H,1-5,10-14H2.
What are the key properties of 2-piperidin-1-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate?
2-piperidin-1-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate has a molecular weight of 458.95 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate is sourced from PubChem (CID 78319535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).