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

C25H27NO6 — CID 25147673

IUPAC2-methyl-5-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid
SMILESCc1ccc(-c2nc(COc3ccc(CC4COC(C)(C(=O)O)OC4)cc3)c(C)o2)cc1
InChIInChI=1S/C25H27NO6/c1-16-4-8-20(9-5-16)23-26-22(17(2)32-23)15-29-21-10-6-18(7-11-21)12-19-13-30-25(3,24(27)28)31-14-19/h4-11,19H,12-15H2,1-3H3,(H,27,28)
InChIKeyWUKYFNNLDRLESQ-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.54
Rot. Bonds7

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

2-methyl-5-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 25147673) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-methyl-5-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid
PubChem CID25147673
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name2-methyl-5-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid
SMILESCc1ccc(-c2nc(COc3ccc(CC4COC(C)(C(=O)O)OC4)cc3)c(C)o2)cc1
InChIInChI=1S/C25H27NO6/c1-16-4-8-20(9-5-16)23-26-22(17(2)32-23)15-29-21-10-6-18(7-11-21)12-19-13-30-25(3,24(27)28)31-14-19/h4-11,19H,12-15H2,1-3H3,(H,27,28)
InChIKeyWUKYFNNLDRLESQ-UHFFFAOYSA-N
XLogP4.54
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid (CID 25147673) is 2-methyl-5-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid is Cc1ccc(-c2nc(COc3ccc(CC4COC(C)(C(=O)O)OC4)cc3)c(C)o2)cc1.
What is the InChIKey of 2-methyl-5-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is WUKYFNNLDRLESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-16-4-8-20(9-5-16)23-26-22(17(2)32-23)15-29-21-10-6-18(7-11-21)12-19-13-30-25(3,24(27)28)31-14-19/h4-11,19H,12-15H2,1-3H3,(H,27,28).
What are the key properties of 2-methyl-5-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 437.49 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 25147673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).