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

C23H25NO6S — CID 44577684

IUPAC2-methyl-5-[[4-[[5-methyl-2-(5-methylthiophen-2-yl)-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)s1
InChIInChI=1S/C23H25NO6S/c1-14-4-9-20(31-14)21-24-19(15(2)30-21)13-27-18-7-5-16(6-8-18)10-17-11-28-23(3,22(25)26)29-12-17/h4-9,17H,10-13H2,1-3H3,(H,25,26)
InChIKeyBNXZEPGDSQRTSS-UHFFFAOYSA-N
MW443.52 g/mol
LogP4.61
Rot. Bonds7

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

2-methyl-5-[[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 44577684) has the molecular formula C23H25NO6S and a molecular weight of 443.52 g/mol. Its IUPAC name is 2-methyl-5-[[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid
PubChem CID44577684
Molecular FormulaC23H25NO6S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Name2-methyl-5-[[4-[[5-methyl-2-(5-methylthiophen-2-yl)-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)s1
InChIInChI=1S/C23H25NO6S/c1-14-4-9-20(31-14)21-24-19(15(2)30-21)13-27-18-7-5-16(6-8-18)10-17-11-28-23(3,22(25)26)29-12-17/h4-9,17H,10-13H2,1-3H3,(H,25,26)
InChIKeyBNXZEPGDSQRTSS-UHFFFAOYSA-N
XLogP4.61
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.61
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-[[5-methyl-2-(5-methylthiophen-2-yl)-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-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid (CID 44577684) is 2-methyl-5-[[4-[[5-methyl-2-(5-methylthiophen-2-yl)-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-(5-methylthiophen-2-yl)-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-(5-methylthiophen-2-yl)-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)s1.
What is the InChIKey of 2-methyl-5-[[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is BNXZEPGDSQRTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6S/c1-14-4-9-20(31-14)21-24-19(15(2)30-21)13-27-18-7-5-16(6-8-18)10-17-11-28-23(3,22(25)26)29-12-17/h4-9,17H,10-13H2,1-3H3,(H,25,26).
What are the key properties of 2-methyl-5-[[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 443.52 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 44577684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).