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

C22H29NO5 — CID 10157036

IUPAC5-[4-[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]butyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESCc1ccc(-c2nc(CCCCC3COC(C)(C(=O)O)OC3)c(C)o2)cc1C
InChIInChI=1S/C22H29NO5/c1-14-9-10-18(11-15(14)2)20-23-19(16(3)28-20)8-6-5-7-17-12-26-22(4,21(24)25)27-13-17/h9-11,17H,5-8,12-13H2,1-4H3,(H,24,25)
InChIKeyUFMFZMDUAJJNSE-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.44
Rot. Bonds7

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

5-[4-[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]butyl]-2-methyl-1,3-dioxane-2-carboxylic acid (PubChem CID 10157036) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is 5-[4-[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]butyl]-2-methyl-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]butyl]-2-methyl-1,3-dioxane-2-carboxylic acid
PubChem CID10157036
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name5-[4-[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]butyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESCc1ccc(-c2nc(CCCCC3COC(C)(C(=O)O)OC3)c(C)o2)cc1C
InChIInChI=1S/C22H29NO5/c1-14-9-10-18(11-15(14)2)20-23-19(16(3)28-20)8-6-5-7-17-12-26-22(4,21(24)25)27-13-17/h9-11,17H,5-8,12-13H2,1-4H3,(H,24,25)
InChIKeyUFMFZMDUAJJNSE-UHFFFAOYSA-N
XLogP4.44
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.44
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 5-[4-[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]butyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 5-[4-[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]butyl]-2-methyl-1,3-dioxane-2-carboxylic acid (CID 10157036) is 5-[4-[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]butyl]-2-methyl-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 5-[4-[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]butyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 5-[4-[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]butyl]-2-methyl-1,3-dioxane-2-carboxylic acid is Cc1ccc(-c2nc(CCCCC3COC(C)(C(=O)O)OC3)c(C)o2)cc1C.
What is the InChIKey of 5-[4-[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]butyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The InChIKey is UFMFZMDUAJJNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5/c1-14-9-10-18(11-15(14)2)20-23-19(16(3)28-20)8-6-5-7-17-12-26-22(4,21(24)25)27-13-17/h9-11,17H,5-8,12-13H2,1-4H3,(H,24,25).
What are the key properties of 5-[4-[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]butyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
5-[4-[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]butyl]-2-methyl-1,3-dioxane-2-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]butyl]-2-methyl-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 10157036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).