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

C13H11BrFNO3 — CID 142682771

IUPACethyl 2-(4-bromo-2-fluorophenyl)-5-methyl-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(Br)cc2F)oc1C
InChIInChI=1S/C13H11BrFNO3/c1-3-18-13(17)11-7(2)19-12(16-11)9-5-4-8(14)6-10(9)15/h4-6H,3H2,1-2H3
InChIKeySNYROMRDFSSFCX-UHFFFAOYSA-N
MW328.14 g/mol
LogP3.73
Rot. Bonds3

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

ethyl 2-(4-bromo-2-fluorophenyl)-5-methyl-1,3-oxazole-4-carboxylate (PubChem CID 142682771) has the molecular formula C13H11BrFNO3 and a molecular weight of 328.14 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2-fluorophenyl)-5-methyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2-fluorophenyl)-5-methyl-1,3-oxazole-4-carboxylate
PubChem CID142682771
Molecular FormulaC13H11BrFNO3
Molecular Weight328.14 g/mol
Exact Mass326.99
IUPAC Nameethyl 2-(4-bromo-2-fluorophenyl)-5-methyl-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(Br)cc2F)oc1C
InChIInChI=1S/C13H11BrFNO3/c1-3-18-13(17)11-7(2)19-12(16-11)9-5-4-8(14)6-10(9)15/h4-6H,3H2,1-2H3
InChIKeySNYROMRDFSSFCX-UHFFFAOYSA-N
XLogP3.73
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylate
CID 142682727
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114905320
ethyl 2-(5-bromo-2-fluorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371392
methyl 4-bromo-2-(4-bromo-2-fluorophenyl)-1,3-benzoxazole-6-carboxylate
CID 155319343
ethyl 2-(4-bromo-2-fluorophenyl)-1H-imidazole-5-carboxylate
CID 85472879
ethyl 2-(furan-2-yl)-5-methyl-1,3-oxazole-4-carboxylate
CID 86067764
ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate
CID 122477403
ethyl 1-(4-bromo-2-fluorophenyl)-4-oxopyridazine-3-carboxylate
CID 63950828
2-(5-bromo-2-methylphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 65309309
ethyl 5-bromo-7-fluoro-1-benzofuran-2-carboxylate
CID 70977027
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
ethyl 2-(2,5-dimethyl-1,3-oxazol-4-yl)-5-methyl-1,3-oxazole-4-carboxylate
CID 10911923

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2-fluorophenyl)-5-methyl-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-bromo-2-fluorophenyl)-5-methyl-1,3-oxazole-4-carboxylate (CID 142682771) is ethyl 2-(4-bromo-2-fluorophenyl)-5-methyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromo-2-fluorophenyl)-5-methyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-bromo-2-fluorophenyl)-5-methyl-1,3-oxazole-4-carboxylate is CCOC(=O)c1nc(-c2ccc(Br)cc2F)oc1C.
What is the InChIKey of ethyl 2-(4-bromo-2-fluorophenyl)-5-methyl-1,3-oxazole-4-carboxylate?
The InChIKey is SNYROMRDFSSFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO3/c1-3-18-13(17)11-7(2)19-12(16-11)9-5-4-8(14)6-10(9)15/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-bromo-2-fluorophenyl)-5-methyl-1,3-oxazole-4-carboxylate?
ethyl 2-(4-bromo-2-fluorophenyl)-5-methyl-1,3-oxazole-4-carboxylate has a molecular weight of 328.14 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2-fluorophenyl)-5-methyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 142682771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).