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

C21H27NO5 — CID 10177349

IUPAC2-methyl-5-[4-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid
SMILESCc1cccc(-c2nc(CCCCC3COC(C)(C(=O)O)OC3)c(C)o2)c1
InChIInChI=1S/C21H27NO5/c1-14-7-6-9-17(11-14)19-22-18(15(2)27-19)10-5-4-8-16-12-25-21(3,20(23)24)26-13-16/h6-7,9,11,16H,4-5,8,10,12-13H2,1-3H3,(H,23,24)
InChIKeyHAKGLNXMZVANHY-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.14
Rot. Bonds7

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

2-methyl-5-[4-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 10177349) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-methyl-5-[4-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[4-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid
PubChem CID10177349
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name2-methyl-5-[4-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid
SMILESCc1cccc(-c2nc(CCCCC3COC(C)(C(=O)O)OC3)c(C)o2)c1
InChIInChI=1S/C21H27NO5/c1-14-7-6-9-17(11-14)19-22-18(15(2)27-19)10-5-4-8-16-12-25-21(3,20(23)24)26-13-16/h6-7,9,11,16H,4-5,8,10,12-13H2,1-3H3,(H,23,24)
InChIKeyHAKGLNXMZVANHY-UHFFFAOYSA-N
XLogP4.14
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.14
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-(3-methylphenyl)-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[4-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid (CID 10177349) is 2-methyl-5-[4-[5-methyl-2-(3-methylphenyl)-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-(3-methylphenyl)-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[4-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid is Cc1cccc(-c2nc(CCCCC3COC(C)(C(=O)O)OC3)c(C)o2)c1.
What is the InChIKey of 2-methyl-5-[4-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is HAKGLNXMZVANHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-14-7-6-9-17(11-14)19-22-18(15(2)27-19)10-5-4-8-16-12-25-21(3,20(23)24)26-13-16/h6-7,9,11,16H,4-5,8,10,12-13H2,1-3H3,(H,23,24).
What are the key properties of 2-methyl-5-[4-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[4-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 373.45 g/mol, XLogP of 4.14, 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-(3-methylphenyl)-1,3-oxazol-4-yl]butyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 10177349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).