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

C28H42ClN3O5 — CID 57050476

IUPAC[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(C)(C)C(=O)C(O)(Oc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C28H42ClN3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(33)36-20-27(2,3)26(34)28(35,32-22-30-21-31-32)37-24-18-16-23(29)17-19-24/h16-19,21-22,35H,4-15,20H2,1-3H3
InChIKeyHPKQTTONZRYGOD-UHFFFAOYSA-N
MW536.11 g/mol
LogP6.45
Rot. Bonds19

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

[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] tetradecanoate (PubChem CID 57050476) has the molecular formula C28H42ClN3O5 and a molecular weight of 536.11 g/mol. Its IUPAC name is [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] tetradecanoate.

Molecular Properties

Compound Name[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] tetradecanoate
PubChem CID57050476
Molecular FormulaC28H42ClN3O5
Molecular Weight536.11 g/mol
Exact Mass535.28
IUPAC Name[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(C)(C)C(=O)C(O)(Oc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C28H42ClN3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(33)36-20-27(2,3)26(34)28(35,32-22-30-21-31-32)37-24-18-16-23(29)17-19-24/h16-19,21-22,35H,4-15,20H2,1-3H3
InChIKeyHPKQTTONZRYGOD-UHFFFAOYSA-N
XLogP6.45
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.11
LogP ≤ 56.45
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'}

Analyze [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] tetradecanoate with MolForge

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Related Compounds

[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] decanoate
CID 57268926
[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] tetradecanoate?
The IUPAC name of [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] tetradecanoate (CID 57050476) is [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] tetradecanoate.
What is the SMILES notation for [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] tetradecanoate?
The canonical SMILES for [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] tetradecanoate is CCCCCCCCCCCCCC(=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] tetradecanoate?
The InChIKey is HPKQTTONZRYGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42ClN3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(33)36-20-27(2,3)26(34)28(35,32-22-30-21-31-32)37-24-18-16-23(29)17-19-24/h16-19,21-22,35H,4-15,20H2,1-3H3.
What are the key properties of [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] tetradecanoate?
[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] tetradecanoate has a molecular weight of 536.11 g/mol, XLogP of 6.45, 19 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] tetradecanoate is sourced from PubChem (CID 57050476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).