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

C20H26ClN3O5 — CID 57249772

IUPAC[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] hexanoate
SMILESCCCCCC(=O)OCC(C)(C)C(=O)C(O)(Oc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C20H26ClN3O5/c1-4-5-6-7-17(25)28-12-19(2,3)18(26)20(27,24-14-22-13-23-24)29-16-10-8-15(21)9-11-16/h8-11,13-14,27H,4-7,12H2,1-3H3
InChIKeyFUFVLRWXGWJFSV-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.33
Rot. Bonds11

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

[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] hexanoate (PubChem CID 57249772) has the molecular formula C20H26ClN3O5 and a molecular weight of 423.90 g/mol. Its IUPAC name is [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] hexanoate.

Molecular Properties

Compound Name[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] hexanoate
PubChem CID57249772
Molecular FormulaC20H26ClN3O5
Molecular Weight423.90 g/mol
Exact Mass423.16
IUPAC Name[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] hexanoate
SMILESCCCCCC(=O)OCC(C)(C)C(=O)C(O)(Oc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C20H26ClN3O5/c1-4-5-6-7-17(25)28-12-19(2,3)18(26)20(27,24-14-22-13-23-24)29-16-10-8-15(21)9-11-16/h8-11,13-14,27H,4-7,12H2,1-3H3
InChIKeyFUFVLRWXGWJFSV-UHFFFAOYSA-N
XLogP3.33
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.33
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] hexanoate 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] tetradecanoate
CID 57050476
[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
bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] pentanoate
CID 22751496
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol
CID 57249725
methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate
CID 169443911
(4-chlorophenyl) pentanoate
CID 532709

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] hexanoate?
The IUPAC name of [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] hexanoate (CID 57249772) is [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] hexanoate.
What is the SMILES notation for [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] hexanoate?
The canonical SMILES for [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] hexanoate is CCCCCC(=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] hexanoate?
The InChIKey is FUFVLRWXGWJFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O5/c1-4-5-6-7-17(25)28-12-19(2,3)18(26)20(27,24-14-22-13-23-24)29-16-10-8-15(21)9-11-16/h8-11,13-14,27H,4-7,12H2,1-3H3.
What are the key properties of [4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] hexanoate?
[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] hexanoate has a molecular weight of 423.90 g/mol, XLogP of 3.33, 11 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] hexanoate is sourced from PubChem (CID 57249772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).