methyl 2-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]propanoate

C13H12ClNO4 — CID 11150230

IUPACmethyl 2-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]propanoate
SMILESCOC(=O)C(C)c1oc(=O)[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO4/c1-7(12(16)18-2)11-10(15-13(17)19-11)8-3-5-9(14)6-4-8/h3-7H,1-2H3,(H,15,17)
InChIKeyOQHUFBWRSUHECW-UHFFFAOYSA-N
MW281.70 g/mol
LogP2.56
Rot. Bonds3

About methyl 2-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]propanoate

methyl 2-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]propanoate (PubChem CID 11150230) has the molecular formula C13H12ClNO4 and a molecular weight of 281.70 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]propanoate
PubChem CID11150230
Molecular FormulaC13H12ClNO4
Molecular Weight281.70 g/mol
Exact Mass281.05
IUPAC Namemethyl 2-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]propanoate
SMILESCOC(=O)C(C)c1oc(=O)[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO4/c1-7(12(16)18-2)11-10(15-13(17)19-11)8-3-5-9(14)6-4-8/h3-7H,1-2H3,(H,15,17)
InChIKeyOQHUFBWRSUHECW-UHFFFAOYSA-N
XLogP2.56
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]propanoate?
The IUPAC name of methyl 2-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]propanoate (CID 11150230) is methyl 2-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]propanoate.
What is the SMILES notation for methyl 2-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]propanoate?
The canonical SMILES for methyl 2-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]propanoate is COC(=O)C(C)c1oc(=O)[nH]c1-c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]propanoate?
The InChIKey is OQHUFBWRSUHECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-7(12(16)18-2)11-10(15-13(17)19-11)8-3-5-9(14)6-4-8/h3-7H,1-2H3,(H,15,17).
What are the key properties of methyl 2-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]propanoate?
methyl 2-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]propanoate has a molecular weight of 281.70 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-chlorophenyl)-2-oxo-3H-1,3-oxazol-5-yl]propanoate is sourced from PubChem (CID 11150230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).