[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] decanoate

C24H34ClN3O5 — CID 57268926

IUPAC[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(C)(C)C(=O)C(O)(Oc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C24H34ClN3O5/c1-4-5-6-7-8-9-10-11-21(29)32-16-23(2,3)22(30)24(31,28-18-26-17-27-28)33-20-14-12-19(25)13-15-20/h12-15,17-18,31H,4-11,16H2,1-3H3
InChIKeyZSXGFMWAVINSLT-UHFFFAOYSA-N
MW480.01 g/mol
LogP4.89
Rot. Bonds15

About [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] decanoate

[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] decanoate (PubChem CID 57268926) has the molecular formula C24H34ClN3O5 and a molecular weight of 480.01 g/mol. Its IUPAC name is [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] decanoate.

Molecular Properties

Compound Name[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] decanoate
PubChem CID57268926
Molecular FormulaC24H34ClN3O5
Molecular Weight480.01 g/mol
Exact Mass479.22
IUPAC Name[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(C)(C)C(=O)C(O)(Oc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C24H34ClN3O5/c1-4-5-6-7-8-9-10-11-21(29)32-16-23(2,3)22(30)24(31,28-18-26-17-27-28)33-20-14-12-19(25)13-15-20/h12-15,17-18,31H,4-11,16H2,1-3H3
InChIKeyZSXGFMWAVINSLT-UHFFFAOYSA-N
XLogP4.89
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] tetradecanoate
CID 57050476
[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] hexanoate
CID 57249772
[4-[4-(4-chlorophenyl)phenoxy]-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] tetradecanoate
CID 21319188
2-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68910140
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] pentanoate
CID 22751496
2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol
CID 57249725
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] decanoate?
The IUPAC name of [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] decanoate (CID 57268926) is [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] decanoate.
What is the SMILES notation for [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] decanoate?
The canonical SMILES for [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] decanoate is CCCCCCCCCC(=O)OCC(C)(C)C(=O)C(O)(Oc1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] decanoate?
The InChIKey is ZSXGFMWAVINSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN3O5/c1-4-5-6-7-8-9-10-11-21(29)32-16-23(2,3)22(30)24(31,28-18-26-17-27-28)33-20-14-12-19(25)13-15-20/h12-15,17-18,31H,4-11,16H2,1-3H3.
What are the key properties of [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] decanoate?
[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] decanoate has a molecular weight of 480.01 g/mol, XLogP of 4.89, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] decanoate is sourced from PubChem (CID 57268926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).