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

C26H29NO6 — CID 44577535

IUPAC2-methyl-5-[[4-[2-[5-methyl-2-(4-methylphenyl)-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)cc1
InChIInChI=1S/C26H29NO6/c1-17-4-8-21(9-5-17)24-27-23(18(2)33-24)12-13-30-22-10-6-19(7-11-22)14-20-15-31-26(3,25(28)29)32-16-20/h4-11,20H,12-16H2,1-3H3,(H,28,29)
InChIKeyKODZUQJJFASRQG-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.59
Rot. Bonds8

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

2-methyl-5-[[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 44577535) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-methyl-5-[[4-[2-[5-methyl-2-(4-methylphenyl)-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-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid
PubChem CID44577535
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name2-methyl-5-[[4-[2-[5-methyl-2-(4-methylphenyl)-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)cc1
InChIInChI=1S/C26H29NO6/c1-17-4-8-21(9-5-17)24-27-23(18(2)33-24)12-13-30-22-10-6-19(7-11-22)14-20-15-31-26(3,25(28)29)32-16-20/h4-11,20H,12-16H2,1-3H3,(H,28,29)
InChIKeyKODZUQJJFASRQG-UHFFFAOYSA-N
XLogP4.59
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.59
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-[2-[5-methyl-2-(4-methylphenyl)-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-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid (CID 44577535) is 2-methyl-5-[[4-[2-[5-methyl-2-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-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)cc1.
What is the InChIKey of 2-methyl-5-[[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is KODZUQJJFASRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6/c1-17-4-8-21(9-5-17)24-27-23(18(2)33-24)12-13-30-22-10-6-19(7-11-22)14-20-15-31-26(3,25(28)29)32-16-20/h4-11,20H,12-16H2,1-3H3,(H,28,29).
What are the key properties of 2-methyl-5-[[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 451.52 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 44577535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).