3-[(4-methoxyphenyl)methyl]-1,2-oxazole-4-carboxylic acid

C12H11NO4 — CID 91211734

IUPAC3-[(4-methoxyphenyl)methyl]-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(Cc2nocc2C(=O)O)cc1
InChIInChI=1S/C12H11NO4/c1-16-9-4-2-8(3-5-9)6-11-10(12(14)15)7-17-13-11/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyAKRISNYLTPZNQW-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.97
Rot. Bonds4

About 3-[(4-methoxyphenyl)methyl]-1,2-oxazole-4-carboxylic acid

3-[(4-methoxyphenyl)methyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 91211734) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-1,2-oxazole-4-carboxylic acid
PubChem CID91211734
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name3-[(4-methoxyphenyl)methyl]-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(Cc2nocc2C(=O)O)cc1
InChIInChI=1S/C12H11NO4/c1-16-9-4-2-8(3-5-9)6-11-10(12(14)15)7-17-13-11/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyAKRISNYLTPZNQW-UHFFFAOYSA-N
XLogP1.97
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-1,2-oxazole-4-carboxylic acid (CID 91211734) is 3-[(4-methoxyphenyl)methyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-1,2-oxazole-4-carboxylic acid is COc1ccc(Cc2nocc2C(=O)O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is AKRISNYLTPZNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-16-9-4-2-8(3-5-9)6-11-10(12(14)15)7-17-13-11/h2-5,7H,6H2,1H3,(H,14,15).
What are the key properties of 3-[(4-methoxyphenyl)methyl]-1,2-oxazole-4-carboxylic acid?
3-[(4-methoxyphenyl)methyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 233.22 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 91211734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).