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

C12H10ClNO3 — CID 2741524

IUPAC(4-chlorophenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C12H10ClNO3/c1-7-11(8(2)17-14-7)12(15)16-10-5-3-9(13)4-6-10/h3-6H,1-2H3
InChIKeyOKRMPRVFDIPSSP-UHFFFAOYSA-N
MW251.67 g/mol
LogP3.16
Rot. Bonds2

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

(4-chlorophenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 2741524) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is (4-chlorophenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID2741524
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name(4-chlorophenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C12H10ClNO3/c1-7-11(8(2)17-14-7)12(15)16-10-5-3-9(13)4-6-10/h3-6H,1-2H3
InChIKeyOKRMPRVFDIPSSP-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of (4-chlorophenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 2741524) is (4-chlorophenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for (4-chlorophenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is OKRMPRVFDIPSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-7-11(8(2)17-14-7)12(15)16-10-5-3-9(13)4-6-10/h3-6H,1-2H3.
What are the key properties of (4-chlorophenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate?
(4-chlorophenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 251.67 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2741524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).