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

C22H25ClN4O5 — CID 78319531

IUPAC2-morpholin-4-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate
SMILESO=C(CCCOc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1)OCCN1CCOCC1
InChIInChI=1S/C22H25ClN4O5/c23-16-3-5-18-19(14-16)25-27(24-18)20-6-4-17(15-21(20)28)31-10-1-2-22(29)32-13-9-26-7-11-30-12-8-26/h3-6,14-15,28H,1-2,7-13H2
InChIKeyDMWQYCBBWCIAGA-UHFFFAOYSA-N
MW460.92 g/mol
LogP2.81
Rot. Bonds9

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

2-morpholin-4-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate (PubChem CID 78319531) has the molecular formula C22H25ClN4O5 and a molecular weight of 460.92 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate
PubChem CID78319531
Molecular FormulaC22H25ClN4O5
Molecular Weight460.92 g/mol
Exact Mass460.15
IUPAC Name2-morpholin-4-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate
SMILESO=C(CCCOc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1)OCCN1CCOCC1
InChIInChI=1S/C22H25ClN4O5/c23-16-3-5-18-19(14-16)25-27(24-18)20-6-4-17(15-21(20)28)31-10-1-2-22(29)32-13-9-26-7-11-30-12-8-26/h3-6,14-15,28H,1-2,7-13H2
InChIKeyDMWQYCBBWCIAGA-UHFFFAOYSA-N
XLogP2.81
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 52.81
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-morpholin-4-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate?
The IUPAC name of 2-morpholin-4-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate (CID 78319531) is 2-morpholin-4-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate.
What is the SMILES notation for 2-morpholin-4-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate?
The canonical SMILES for 2-morpholin-4-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate is O=C(CCCOc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1)OCCN1CCOCC1.
What is the InChIKey of 2-morpholin-4-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate?
The InChIKey is DMWQYCBBWCIAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O5/c23-16-3-5-18-19(14-16)25-27(24-18)20-6-4-17(15-21(20)28)31-10-1-2-22(29)32-13-9-26-7-11-30-12-8-26/h3-6,14-15,28H,1-2,7-13H2.
What are the key properties of 2-morpholin-4-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate?
2-morpholin-4-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate has a molecular weight of 460.92 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 4-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenoxy]butanoate is sourced from PubChem (CID 78319531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).