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

C24H27NO6S — CID 44577685

IUPAC2-methyl-5-[[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid
SMILESCc1ccc(-c2nc(CCOc3ccc(CC4COC(C)(C(=O)O)OC4)cc3)c(C)o2)s1
InChIInChI=1S/C24H27NO6S/c1-15-4-9-21(32-15)22-25-20(16(2)31-22)10-11-28-19-7-5-17(6-8-19)12-18-13-29-24(3,23(26)27)30-14-18/h4-9,18H,10-14H2,1-3H3,(H,26,27)
InChIKeyKJZIXZXYBFJCIE-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.65
Rot. Bonds8

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

2-methyl-5-[[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 44577685) has the molecular formula C24H27NO6S and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-methyl-5-[[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid
PubChem CID44577685
Molecular FormulaC24H27NO6S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC Name2-methyl-5-[[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid
SMILESCc1ccc(-c2nc(CCOc3ccc(CC4COC(C)(C(=O)O)OC4)cc3)c(C)o2)s1
InChIInChI=1S/C24H27NO6S/c1-15-4-9-21(32-15)22-25-20(16(2)31-22)10-11-28-19-7-5-17(6-8-19)12-18-13-29-24(3,23(26)27)30-14-18/h4-9,18H,10-14H2,1-3H3,(H,26,27)
InChIKeyKJZIXZXYBFJCIE-UHFFFAOYSA-N
XLogP4.65
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid (CID 44577685) is 2-methyl-5-[[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid is Cc1ccc(-c2nc(CCOc3ccc(CC4COC(C)(C(=O)O)OC4)cc3)c(C)o2)s1.
What is the InChIKey of 2-methyl-5-[[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is KJZIXZXYBFJCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6S/c1-15-4-9-21(32-15)22-25-20(16(2)31-22)10-11-28-19-7-5-17(6-8-19)12-18-13-29-24(3,23(26)27)30-14-18/h4-9,18H,10-14H2,1-3H3,(H,26,27).
What are the key properties of 2-methyl-5-[[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 457.55 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 44577685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).