ethyl 4-[(3-bromophenyl)methyl]-5-methyl-1,3-oxazole-2-carboxylate

C14H14BrNO3 — CID 86711486

IUPACethyl 4-[(3-bromophenyl)methyl]-5-methyl-1,3-oxazole-2-carboxylate
SMILESCCOC(=O)c1nc(Cc2cccc(Br)c2)c(C)o1
InChIInChI=1S/C14H14BrNO3/c1-3-18-14(17)13-16-12(9(2)19-13)8-10-5-4-6-11(15)7-10/h4-7H,3,8H2,1-2H3
InChIKeyJHHZOXAMHVRZJA-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.51
Rot. Bonds4

About ethyl 4-[(3-bromophenyl)methyl]-5-methyl-1,3-oxazole-2-carboxylate

ethyl 4-[(3-bromophenyl)methyl]-5-methyl-1,3-oxazole-2-carboxylate (PubChem CID 86711486) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is ethyl 4-[(3-bromophenyl)methyl]-5-methyl-1,3-oxazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-bromophenyl)methyl]-5-methyl-1,3-oxazole-2-carboxylate
PubChem CID86711486
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Nameethyl 4-[(3-bromophenyl)methyl]-5-methyl-1,3-oxazole-2-carboxylate
SMILESCCOC(=O)c1nc(Cc2cccc(Br)c2)c(C)o1
InChIInChI=1S/C14H14BrNO3/c1-3-18-14(17)13-16-12(9(2)19-13)8-10-5-4-6-11(15)7-10/h4-7H,3,8H2,1-2H3
InChIKeyJHHZOXAMHVRZJA-UHFFFAOYSA-N
XLogP3.51
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
CID 112619281
ethyl 7-bromo-1,3-benzoxazole-2-carboxylate
CID 130133419
diethyl 5-methyl-1,3-oxazole-2,4-dicarboxylate
CID 10513471
ethyl 5-amino-2-(3-bromophenyl)-1,3-thiazole-4-carboxylate
CID 122508668
ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate
CID 115934255
benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
CID 134511513
ethyl 5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619253
ethyl 6-bromo-[1,3]oxazolo[4,5-b]pyridine-2-carboxylate
CID 67959264
ethyl 2-[(2R)-2-amino-3-(3-bromophenyl)propyl]pyrazole-3-carboxylate
CID 172773105
ethyl 4-(3-bromophenyl)but-2-enoate
CID 54033114
1-[2-[(3-bromophenyl)methyl]-1,3-oxazol-5-yl]ethanone
CID 115086653
ethyl 2-[(3-bromophenyl)methoxy]propanoate
CID 82827861

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-bromophenyl)methyl]-5-methyl-1,3-oxazole-2-carboxylate?
The IUPAC name of ethyl 4-[(3-bromophenyl)methyl]-5-methyl-1,3-oxazole-2-carboxylate (CID 86711486) is ethyl 4-[(3-bromophenyl)methyl]-5-methyl-1,3-oxazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(3-bromophenyl)methyl]-5-methyl-1,3-oxazole-2-carboxylate?
The canonical SMILES for ethyl 4-[(3-bromophenyl)methyl]-5-methyl-1,3-oxazole-2-carboxylate is CCOC(=O)c1nc(Cc2cccc(Br)c2)c(C)o1.
What is the InChIKey of ethyl 4-[(3-bromophenyl)methyl]-5-methyl-1,3-oxazole-2-carboxylate?
The InChIKey is JHHZOXAMHVRZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-3-18-14(17)13-16-12(9(2)19-13)8-10-5-4-6-11(15)7-10/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 4-[(3-bromophenyl)methyl]-5-methyl-1,3-oxazole-2-carboxylate?
ethyl 4-[(3-bromophenyl)methyl]-5-methyl-1,3-oxazole-2-carboxylate has a molecular weight of 324.17 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-bromophenyl)methyl]-5-methyl-1,3-oxazole-2-carboxylate is sourced from PubChem (CID 86711486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).