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

C22H29NO6 — CID 44577686

IUPAC5-[[4-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESCc1oc(C(C)(C)C)nc1COc1ccc(CC2COC(C)(C(=O)O)OC2)cc1
InChIInChI=1S/C22H29NO6/c1-14-18(23-19(29-14)21(2,3)4)13-26-17-8-6-15(7-9-17)10-16-11-27-22(5,20(24)25)28-12-16/h6-9,16H,10-13H2,1-5H3,(H,24,25)
InChIKeyWWKZTRIJOLBMRO-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.87
Rot. Bonds6

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

5-[[4-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid (PubChem CID 44577686) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is 5-[[4-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid
PubChem CID44577686
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name5-[[4-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESCc1oc(C(C)(C)C)nc1COc1ccc(CC2COC(C)(C(=O)O)OC2)cc1
InChIInChI=1S/C22H29NO6/c1-14-18(23-19(29-14)21(2,3)4)13-26-17-8-6-15(7-9-17)10-16-11-27-22(5,20(24)25)28-12-16/h6-9,16H,10-13H2,1-5H3,(H,24,25)
InChIKeyWWKZTRIJOLBMRO-UHFFFAOYSA-N
XLogP3.87
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 5-[[4-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid (CID 44577686) is 5-[[4-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 5-[[4-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid is Cc1oc(C(C)(C)C)nc1COc1ccc(CC2COC(C)(C(=O)O)OC2)cc1.
What is the InChIKey of 5-[[4-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The InChIKey is WWKZTRIJOLBMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6/c1-14-18(23-19(29-14)21(2,3)4)13-26-17-8-6-15(7-9-17)10-16-11-27-22(5,20(24)25)28-12-16/h6-9,16H,10-13H2,1-5H3,(H,24,25).
What are the key properties of 5-[[4-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
5-[[4-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid has a molecular weight of 403.48 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 44577686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).