dimethyl 5-[2-(chloromethyl)phenyl]-2-methyl-5H-1,3-oxazole-4,4-dicarboxylate

C15H16ClNO5 — CID 15366787

IUPACdimethyl 5-[2-(chloromethyl)phenyl]-2-methyl-5H-1,3-oxazole-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)N=C(C)OC1c1ccccc1CCl
InChIInChI=1S/C15H16ClNO5/c1-9-17-15(13(18)20-2,14(19)21-3)12(22-9)11-7-5-4-6-10(11)8-16/h4-7,12H,8H2,1-3H3
InChIKeySTTDRTUALLEXTE-UHFFFAOYSA-N
MW325.75 g/mol
LogP2.00
Rot. Bonds4

About dimethyl 5-[2-(chloromethyl)phenyl]-2-methyl-5H-1,3-oxazole-4,4-dicarboxylate

dimethyl 5-[2-(chloromethyl)phenyl]-2-methyl-5H-1,3-oxazole-4,4-dicarboxylate (PubChem CID 15366787) has the molecular formula C15H16ClNO5 and a molecular weight of 325.75 g/mol. Its IUPAC name is dimethyl 5-[2-(chloromethyl)phenyl]-2-methyl-5H-1,3-oxazole-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2-(chloromethyl)phenyl]-2-methyl-5H-1,3-oxazole-4,4-dicarboxylate
PubChem CID15366787
Molecular FormulaC15H16ClNO5
Molecular Weight325.75 g/mol
Exact Mass325.07
IUPAC Namedimethyl 5-[2-(chloromethyl)phenyl]-2-methyl-5H-1,3-oxazole-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)N=C(C)OC1c1ccccc1CCl
InChIInChI=1S/C15H16ClNO5/c1-9-17-15(13(18)20-2,14(19)21-3)12(22-9)11-7-5-4-6-10(11)8-16/h4-7,12H,8H2,1-3H3
InChIKeySTTDRTUALLEXTE-UHFFFAOYSA-N
XLogP2.00
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-(chloromethyl)phenyl]-2-methyl-5H-1,3-oxazole-4,4-dicarboxylate?
The IUPAC name of dimethyl 5-[2-(chloromethyl)phenyl]-2-methyl-5H-1,3-oxazole-4,4-dicarboxylate (CID 15366787) is dimethyl 5-[2-(chloromethyl)phenyl]-2-methyl-5H-1,3-oxazole-4,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2-(chloromethyl)phenyl]-2-methyl-5H-1,3-oxazole-4,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[2-(chloromethyl)phenyl]-2-methyl-5H-1,3-oxazole-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)N=C(C)OC1c1ccccc1CCl.
What is the InChIKey of dimethyl 5-[2-(chloromethyl)phenyl]-2-methyl-5H-1,3-oxazole-4,4-dicarboxylate?
The InChIKey is STTDRTUALLEXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO5/c1-9-17-15(13(18)20-2,14(19)21-3)12(22-9)11-7-5-4-6-10(11)8-16/h4-7,12H,8H2,1-3H3.
What are the key properties of dimethyl 5-[2-(chloromethyl)phenyl]-2-methyl-5H-1,3-oxazole-4,4-dicarboxylate?
dimethyl 5-[2-(chloromethyl)phenyl]-2-methyl-5H-1,3-oxazole-4,4-dicarboxylate has a molecular weight of 325.75 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2-(chloromethyl)phenyl]-2-methyl-5H-1,3-oxazole-4,4-dicarboxylate is sourced from PubChem (CID 15366787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).