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

C25H27NO6 — CID 44577534

IUPAC2-methyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CC2COC(C)(C(=O)O)OC2)cc1
InChIInChI=1S/C25H27NO6/c1-17-22(26-23(32-17)20-6-4-3-5-7-20)12-13-29-21-10-8-18(9-11-21)14-19-15-30-25(2,24(27)28)31-16-19/h3-11,19H,12-16H2,1-2H3,(H,27,28)
InChIKeyQJSMCQQAUANXCW-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.28
Rot. Bonds8

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

2-methyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 44577534) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-methyl-5-[[4-[2-(5-methyl-2-phenyl-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-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid
PubChem CID44577534
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name2-methyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CC2COC(C)(C(=O)O)OC2)cc1
InChIInChI=1S/C25H27NO6/c1-17-22(26-23(32-17)20-6-4-3-5-7-20)12-13-29-21-10-8-18(9-11-21)14-19-15-30-25(2,24(27)28)31-16-19/h3-11,19H,12-16H2,1-2H3,(H,27,28)
InChIKeyQJSMCQQAUANXCW-UHFFFAOYSA-N
XLogP4.28
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.28
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-phenyl-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-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid (CID 44577534) is 2-methyl-5-[[4-[2-(5-methyl-2-phenyl-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-phenyl-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-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2COC(C)(C(=O)O)OC2)cc1.
What is the InChIKey of 2-methyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is QJSMCQQAUANXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-17-22(26-23(32-17)20-6-4-3-5-7-20)12-13-29-21-10-8-18(9-11-21)14-19-15-30-25(2,24(27)28)31-16-19/h3-11,19H,12-16H2,1-2H3,(H,27,28).
What are the key properties of 2-methyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 437.49 g/mol, XLogP of 4.28, 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-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 44577534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).