3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

C12H13NO3 — CID 11586582

IUPAC3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCCc1ccc(C2=NOC(C(=O)O)C2)cc1
InChIInChI=1S/C12H13NO3/c1-2-8-3-5-9(6-4-8)10-7-11(12(14)15)16-13-10/h3-6,11H,2,7H2,1H3,(H,14,15)
InChIKeySPIGEIOBNWUCBH-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.83
Rot. Bonds3

About 3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 11586582) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID11586582
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCCc1ccc(C2=NOC(C(=O)O)C2)cc1
InChIInChI=1S/C12H13NO3/c1-2-8-3-5-9(6-4-8)10-7-11(12(14)15)16-13-10/h3-6,11H,2,7H2,1H3,(H,14,15)
InChIKeySPIGEIOBNWUCBH-UHFFFAOYSA-N
XLogP1.83
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 11586582) is 3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is CCc1ccc(C2=NOC(C(=O)O)C2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is SPIGEIOBNWUCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-8-3-5-9(6-4-8)10-7-11(12(14)15)16-13-10/h3-6,11H,2,7H2,1H3,(H,14,15).
What are the key properties of 3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 11586582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).