3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,2-oxazole-5-carboxylic acid

C12H8ClFN2O4 — CID 107369569

IUPAC3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1cc(C(=O)O)on1
InChIInChI=1S/C12H8ClFN2O4/c13-7-3-6(1-2-8(7)14)5-15-11(17)9-4-10(12(18)19)20-16-9/h1-4H,5H2,(H,15,17)(H,18,19)
InChIKeyKKRUGXSYVIFSPU-UHFFFAOYSA-N
MW298.66 g/mol
LogP2.10
Rot. Bonds4

About 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,2-oxazole-5-carboxylic acid

3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 107369569) has the molecular formula C12H8ClFN2O4 and a molecular weight of 298.66 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,2-oxazole-5-carboxylic acid
PubChem CID107369569
Molecular FormulaC12H8ClFN2O4
Molecular Weight298.66 g/mol
Exact Mass298.02
IUPAC Name3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1cc(C(=O)O)on1
InChIInChI=1S/C12H8ClFN2O4/c13-7-3-6(1-2-8(7)14)5-15-11(17)9-4-10(12(18)19)20-16-9/h1-4H,5H2,(H,15,17)(H,18,19)
InChIKeyKKRUGXSYVIFSPU-UHFFFAOYSA-N
XLogP2.10
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.66
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824244
N-[(3-chloro-4-fluorophenyl)methyl]benzamide
CID 62721837
3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]benzoic acid
CID 62532100
5,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 62537774
N-[(3-chloro-4-fluorophenyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 110794473
N-[(3-chloro-4-fluorophenyl)methyl]quinoline-2-carboxamide
CID 71822257
6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid
CID 25003192
N'-[(3-chloro-4-fluorophenyl)methyl]oxamide
CID 115191859
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824245
N-[(3-chloro-4-fluorophenyl)methyl]-6-hydrazinylpyridine-2-carboxamide
CID 62533307
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride
CID 162338345
N-[(3-chloro-4-fluorophenyl)methyl]-4-ethylbenzamide
CID 71822306

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,2-oxazole-5-carboxylic acid (CID 107369569) is 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,2-oxazole-5-carboxylic acid is O=C(NCc1ccc(F)c(Cl)c1)c1cc(C(=O)O)on1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is KKRUGXSYVIFSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2O4/c13-7-3-6(1-2-8(7)14)5-15-11(17)9-4-10(12(18)19)20-16-9/h1-4H,5H2,(H,15,17)(H,18,19).
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,2-oxazole-5-carboxylic acid?
3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 298.66 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 107369569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).