5-methyl-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazol-5-yl]benzoic acid

C17H19NO5 — CID 90428264

IUPAC5-methyl-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazol-5-yl]benzoic acid
SMILESCc1ccc(-c2onc(C)c2C(=O)OC(C)(C)C)c(C(=O)O)c1
InChIInChI=1S/C17H19NO5/c1-9-6-7-11(12(8-9)15(19)20)14-13(10(2)18-23-14)16(21)22-17(3,4)5/h6-8H,1-5H3,(H,19,20)
InChIKeyIXUKGOWTGCVJPO-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.61
Rot. Bonds3

About 5-methyl-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazol-5-yl]benzoic acid

5-methyl-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazol-5-yl]benzoic acid (PubChem CID 90428264) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 5-methyl-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazol-5-yl]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazol-5-yl]benzoic acid
PubChem CID90428264
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name5-methyl-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazol-5-yl]benzoic acid
SMILESCc1ccc(-c2onc(C)c2C(=O)OC(C)(C)C)c(C(=O)O)c1
InChIInChI=1S/C17H19NO5/c1-9-6-7-11(12(8-9)15(19)20)14-13(10(2)18-23-14)16(21)22-17(3,4)5/h6-8H,1-5H3,(H,19,20)
InChIKeyIXUKGOWTGCVJPO-UHFFFAOYSA-N
XLogP3.61
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazol-5-yl]benzoic acid?
The IUPAC name of 5-methyl-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazol-5-yl]benzoic acid (CID 90428264) is 5-methyl-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazol-5-yl]benzoic acid.
What is the SMILES notation for 5-methyl-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazol-5-yl]benzoic acid?
The canonical SMILES for 5-methyl-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazol-5-yl]benzoic acid is Cc1ccc(-c2onc(C)c2C(=O)OC(C)(C)C)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazol-5-yl]benzoic acid?
The InChIKey is IXUKGOWTGCVJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-9-6-7-11(12(8-9)15(19)20)14-13(10(2)18-23-14)16(21)22-17(3,4)5/h6-8H,1-5H3,(H,19,20).
What are the key properties of 5-methyl-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazol-5-yl]benzoic acid?
5-methyl-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazol-5-yl]benzoic acid has a molecular weight of 317.34 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazol-5-yl]benzoic acid is sourced from PubChem (CID 90428264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).