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

C18H14BrNO4 — CID 134408159

IUPACethyl 5-(2-bromo-4-phenoxyphenyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1ncoc1-c1ccc(Oc2ccccc2)cc1Br
InChIInChI=1S/C18H14BrNO4/c1-2-22-18(21)16-17(23-11-20-16)14-9-8-13(10-15(14)19)24-12-6-4-3-5-7-12/h3-11H,2H2,1H3
InChIKeyNKKKXTFYPILBGM-UHFFFAOYSA-N
MW388.22 g/mol
LogP5.07
Rot. Bonds5

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

ethyl 5-(2-bromo-4-phenoxyphenyl)-1,3-oxazole-4-carboxylate (PubChem CID 134408159) has the molecular formula C18H14BrNO4 and a molecular weight of 388.22 g/mol. Its IUPAC name is ethyl 5-(2-bromo-4-phenoxyphenyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-bromo-4-phenoxyphenyl)-1,3-oxazole-4-carboxylate
PubChem CID134408159
Molecular FormulaC18H14BrNO4
Molecular Weight388.22 g/mol
Exact Mass387.01
IUPAC Nameethyl 5-(2-bromo-4-phenoxyphenyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1ncoc1-c1ccc(Oc2ccccc2)cc1Br
InChIInChI=1S/C18H14BrNO4/c1-2-22-18(21)16-17(23-11-20-16)14-9-8-13(10-15(14)19)24-12-6-4-3-5-7-12/h3-11H,2H2,1H3
InChIKeyNKKKXTFYPILBGM-UHFFFAOYSA-N
XLogP5.07
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.22
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-Methoxyphenyl)-1,3-oxazole-4-carboxylic acid
CID 2779782
Ethyl 5-(4-bromophenyl)oxazole-4-carboxylate
CID 2758809
5-(4-Hydroxy-phenyl)-oxazole-4-carboxylic acid ethyl ester
CID 40419095
Ethyl 5-(4-methoxyphenyl)-1,3-oxazole-4-carboxylate
CID 2739749
Ethyl 5-(2-(1-butoxyvinyl)-4-phenoxyphenyl)oxazole-4-carboxylate
CID 134408067
3-[3,5-Difluoro-4-[(5-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid
CID 45380544
Ethyl 5-[2-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate
CID 61632945
Methyl 3-[2-bromo-3-fluoro-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoate
CID 67598592
5-(4-Bromo-2,5-difluoro-phenyl)-oxazole-4-carboxylic acid ethyl ester
CID 118438259
Ethyl 5-(4-bromo-2,3-difluorophenyl)-1,3-oxazole-4-carboxylate
CID 126696466
Methyl 5-(2-acetyloxyphenyl)-1,3-oxazole-4-carboxylate
CID 85837227
Ethyl 2-benzoyl-5-(4-methoxyphenyl)-1,3-oxazole-4-carboxylate
CID 135023200

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-bromo-4-phenoxyphenyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-bromo-4-phenoxyphenyl)-1,3-oxazole-4-carboxylate (CID 134408159) is ethyl 5-(2-bromo-4-phenoxyphenyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-bromo-4-phenoxyphenyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-bromo-4-phenoxyphenyl)-1,3-oxazole-4-carboxylate is CCOC(=O)c1ncoc1-c1ccc(Oc2ccccc2)cc1Br.
What is the InChIKey of ethyl 5-(2-bromo-4-phenoxyphenyl)-1,3-oxazole-4-carboxylate?
The InChIKey is NKKKXTFYPILBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO4/c1-2-22-18(21)16-17(23-11-20-16)14-9-8-13(10-15(14)19)24-12-6-4-3-5-7-12/h3-11H,2H2,1H3.
What are the key properties of ethyl 5-(2-bromo-4-phenoxyphenyl)-1,3-oxazole-4-carboxylate?
ethyl 5-(2-bromo-4-phenoxyphenyl)-1,3-oxazole-4-carboxylate has a molecular weight of 388.22 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-bromo-4-phenoxyphenyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 134408159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).