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

C12H10ClNO3 — CID 44623370

IUPACmethyl 5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)oc1CCl
InChIInChI=1S/C12H10ClNO3/c1-16-12(15)10-9(7-13)17-11(14-10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyHSKFIZLWESPZMQ-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.87
Rot. Bonds3

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

methyl 5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carboxylate (PubChem CID 44623370) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is methyl 5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carboxylate
PubChem CID44623370
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Namemethyl 5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)oc1CCl
InChIInChI=1S/C12H10ClNO3/c1-16-12(15)10-9(7-13)17-11(14-10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyHSKFIZLWESPZMQ-UHFFFAOYSA-N
XLogP2.87
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carboxylate (CID 44623370) is methyl 5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carboxylate is COC(=O)c1nc(-c2ccccc2)oc1CCl.
What is the InChIKey of methyl 5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carboxylate?
The InChIKey is HSKFIZLWESPZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-16-12(15)10-9(7-13)17-11(14-10)8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of methyl 5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carboxylate?
methyl 5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carboxylate has a molecular weight of 251.67 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 44623370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).