4-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]benzoic acid

C20H27NO4 — CID 13450879

IUPAC4-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]benzoic acid
SMILESCCc1noc(CC)c1CCCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H27NO4/c1-3-18-17(19(4-2)25-21-18)9-7-5-6-8-14-24-16-12-10-15(11-13-16)20(22)23/h10-13H,3-9,14H2,1-2H3,(H,22,23)
InChIKeyLQELPXUARRYFBK-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.68
Rot. Bonds11

About 4-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]benzoic acid

4-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]benzoic acid (PubChem CID 13450879) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]benzoic acid.

Molecular Properties

Compound Name4-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]benzoic acid
PubChem CID13450879
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name4-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]benzoic acid
SMILESCCc1noc(CC)c1CCCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H27NO4/c1-3-18-17(19(4-2)25-21-18)9-7-5-6-8-14-24-16-12-10-15(11-13-16)20(22)23/h10-13H,3-9,14H2,1-2H3,(H,22,23)
InChIKeyLQELPXUARRYFBK-UHFFFAOYSA-N
XLogP4.68
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]benzoic acid?
The IUPAC name of 4-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]benzoic acid (CID 13450879) is 4-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]benzoic acid.
What is the SMILES notation for 4-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]benzoic acid?
The canonical SMILES for 4-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]benzoic acid is CCc1noc(CC)c1CCCCCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]benzoic acid?
The InChIKey is LQELPXUARRYFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-3-18-17(19(4-2)25-21-18)9-7-5-6-8-14-24-16-12-10-15(11-13-16)20(22)23/h10-13H,3-9,14H2,1-2H3,(H,22,23).
What are the key properties of 4-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]benzoic acid?
4-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]benzoic acid has a molecular weight of 345.44 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]benzoic acid is sourced from PubChem (CID 13450879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).