(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-bromophenyl)acetate

C14H14BrNO3 — CID 2434937

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-bromophenyl)acetate
SMILESCc1noc(C)c1COC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO3/c1-9-13(10(2)19-16-9)8-18-14(17)7-11-3-5-12(15)6-4-11/h3-6H,7-8H2,1-2H3
InChIKeyKELWYPRGFSLRJZ-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.34
Rot. Bonds4

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-bromophenyl)acetate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-bromophenyl)acetate (PubChem CID 2434937) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-bromophenyl)acetate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-bromophenyl)acetate
PubChem CID2434937
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-bromophenyl)acetate
SMILESCc1noc(C)c1COC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO3/c1-9-13(10(2)19-16-9)8-18-14(17)7-11-3-5-12(15)6-4-11/h3-6H,7-8H2,1-2H3
InChIKeyKELWYPRGFSLRJZ-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-bromophenyl)acetate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-bromophenyl)acetate (CID 2434937) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-bromophenyl)acetate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-bromophenyl)acetate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-bromophenyl)acetate is Cc1noc(C)c1COC(=O)Cc1ccc(Br)cc1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-bromophenyl)acetate?
The InChIKey is KELWYPRGFSLRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-9-13(10(2)19-16-9)8-18-14(17)7-11-3-5-12(15)6-4-11/h3-6H,7-8H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-bromophenyl)acetate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-bromophenyl)acetate has a molecular weight of 324.17 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-bromophenyl)acetate is sourced from PubChem (CID 2434937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).