ethyl 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C13H12FNO3 — CID 22309061

IUPACethyl 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)noc1C
InChIInChI=1S/C13H12FNO3/c1-3-17-13(16)11-8(2)18-15-12(11)9-4-6-10(14)7-5-9/h4-7H,3H2,1-2H3
InChIKeyQQZTUBJEZZHCKF-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.97
Rot. Bonds3

About ethyl 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

ethyl 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 22309061) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID22309061
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Nameethyl 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)noc1C
InChIInChI=1S/C13H12FNO3/c1-3-17-13(16)11-8(2)18-15-12(11)9-4-6-10(14)7-5-9/h4-7H,3H2,1-2H3
InChIKeyQQZTUBJEZZHCKF-UHFFFAOYSA-N
XLogP2.97
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Methyl-3-phenylisoxazole-4-carboxylic acid
CID 14343
Methyl 3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxylate
CID 619436
Methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 727920
5-Methyl-3-phenylisoxazole-4-carbonyl chloride
CID 85624
2-Oxo-2-phenylethyl 5-methyl-3-phenylisoxazole-4-carboxylate
CID 569192
Methyl 3,5-diphenyl-1,2-oxazole-4-carboxylate
CID 827480
5-Methyl-3-phenylisoxazole-4-carboxaldehyde
CID 2776144
methyl 3-(2-chlorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate
CID 1476895
(5-Methyl-3-phenylisoxazol-4-yl)(phenyl)methanone
CID 318529
5-(4-Chloro-phenyl)-3-methyl-isoxazole-4-carboxylic acid methyl ester
CID 2744000
Ethyl 3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolecarboxylate
CID 90426
Dimethyl 3-phenyl-4,5-isoxazoledicarboxylate
CID 608690

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 22309061) is ethyl 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)noc1C.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is QQZTUBJEZZHCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-3-17-13(16)11-8(2)18-15-12(11)9-4-6-10(14)7-5-9/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
ethyl 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 249.24 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 22309061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).