5-[[4-[2-(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid

C23H31NO6 — CID 44577687

IUPAC5-[[4-[2-(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESCc1oc(C(C)(C)C)nc1CCOc1ccc(CC2COC(C)(C(=O)O)OC2)cc1
InChIInChI=1S/C23H31NO6/c1-15-19(24-20(30-15)22(2,3)4)10-11-27-18-8-6-16(7-9-18)12-17-13-28-23(5,21(25)26)29-14-17/h6-9,17H,10-14H2,1-5H3,(H,25,26)
InChIKeyKLUBODSSPYNARE-UHFFFAOYSA-N
MW417.50 g/mol
LogP3.91
Rot. Bonds7

About 5-[[4-[2-(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid

5-[[4-[2-(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid (PubChem CID 44577687) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is 5-[[4-[2-(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[2-(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid
PubChem CID44577687
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name5-[[4-[2-(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESCc1oc(C(C)(C)C)nc1CCOc1ccc(CC2COC(C)(C(=O)O)OC2)cc1
InChIInChI=1S/C23H31NO6/c1-15-19(24-20(30-15)22(2,3)4)10-11-27-18-8-6-16(7-9-18)12-17-13-28-23(5,21(25)26)29-14-17/h6-9,17H,10-14H2,1-5H3,(H,25,26)
InChIKeyKLUBODSSPYNARE-UHFFFAOYSA-N
XLogP3.91
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 5-[[4-[2-(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid (CID 44577687) is 5-[[4-[2-(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[2-(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 5-[[4-[2-(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid is Cc1oc(C(C)(C)C)nc1CCOc1ccc(CC2COC(C)(C(=O)O)OC2)cc1.
What is the InChIKey of 5-[[4-[2-(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The InChIKey is KLUBODSSPYNARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO6/c1-15-19(24-20(30-15)22(2,3)4)10-11-27-18-8-6-16(7-9-18)12-17-13-28-23(5,21(25)26)29-14-17/h6-9,17H,10-14H2,1-5H3,(H,25,26).
What are the key properties of 5-[[4-[2-(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
5-[[4-[2-(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid has a molecular weight of 417.50 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 44577687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).