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

C21H24F3NO5 — CID 10137337

IUPAC2-methyl-5-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCCCC1COC(C)(C(=O)O)OC1
InChIInChI=1S/C21H24F3NO5/c1-13-17(6-4-3-5-14-11-28-20(2,19(26)27)29-12-14)25-18(30-13)15-7-9-16(10-8-15)21(22,23)24/h7-10,14H,3-6,11-12H2,1-2H3,(H,26,27)
InChIKeyKAUNZIIPVKQMIZ-UHFFFAOYSA-N
MW427.42 g/mol
LogP4.85
Rot. Bonds7

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

2-methyl-5-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 10137337) has the molecular formula C21H24F3NO5 and a molecular weight of 427.42 g/mol. Its IUPAC name is 2-methyl-5-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid
PubChem CID10137337
Molecular FormulaC21H24F3NO5
Molecular Weight427.42 g/mol
Exact Mass427.16
IUPAC Name2-methyl-5-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCCCC1COC(C)(C(=O)O)OC1
InChIInChI=1S/C21H24F3NO5/c1-13-17(6-4-3-5-14-11-28-20(2,19(26)27)29-12-14)25-18(30-13)15-7-9-16(10-8-15)21(22,23)24/h7-10,14H,3-6,11-12H2,1-2H3,(H,26,27)
InChIKeyKAUNZIIPVKQMIZ-UHFFFAOYSA-N
XLogP4.85
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-methyl-5-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid (CID 10137337) is 2-methyl-5-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid is Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCCCC1COC(C)(C(=O)O)OC1.
What is the InChIKey of 2-methyl-5-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is KAUNZIIPVKQMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO5/c1-13-17(6-4-3-5-14-11-28-20(2,19(26)27)29-12-14)25-18(30-13)15-7-9-16(10-8-15)21(22,23)24/h7-10,14H,3-6,11-12H2,1-2H3,(H,26,27).
What are the key properties of 2-methyl-5-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 427.42 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 10137337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).