methyl 5-(4-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxylate

C12H10ClNO3 — CID 2744000

IUPACmethyl 5-(4-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(C)noc1-c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClNO3/c1-7-10(12(15)16-2)11(17-14-7)8-3-5-9(13)6-4-8/h3-6H,1-2H3
InChIKeyPFNQFHTYSSCVAG-UHFFFAOYSA-N
MW251.67 g/mol
LogP3.09
Rot. Bonds2

About methyl 5-(4-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxylate

methyl 5-(4-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxylate (PubChem CID 2744000) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxylate
PubChem CID2744000
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Namemethyl 5-(4-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(C)noc1-c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClNO3/c1-7-10(12(15)16-2)11(17-14-7)8-3-5-9(13)6-4-8/h3-6H,1-2H3
InChIKeyPFNQFHTYSSCVAG-UHFFFAOYSA-N
XLogP3.09
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 5-(4-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxylate (CID 2744000) is methyl 5-(4-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-(4-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-(4-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxylate is COC(=O)c1c(C)noc1-c1ccc(Cl)cc1.
What is the InChIKey of methyl 5-(4-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is PFNQFHTYSSCVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-7-10(12(15)16-2)11(17-14-7)8-3-5-9(13)6-4-8/h3-6H,1-2H3.
What are the key properties of methyl 5-(4-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxylate?
methyl 5-(4-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 251.67 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2744000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).