benzyl 2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate

C19H17NO5 — CID 132566513

IUPACbenzyl 2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate
SMILESCOc1ccc(C2=NC(C)(C(=O)OCc3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C19H17NO5/c1-19(17(21)24-12-13-6-4-3-5-7-13)18(22)25-16(20-19)14-8-10-15(23-2)11-9-14/h3-11H,12H2,1-2H3
InChIKeySIDFQJNJISCJBU-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.50
Rot. Bonds5

About benzyl 2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate

benzyl 2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate (PubChem CID 132566513) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is benzyl 2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate
PubChem CID132566513
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Namebenzyl 2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate
SMILESCOc1ccc(C2=NC(C)(C(=O)OCc3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C19H17NO5/c1-19(17(21)24-12-13-6-4-3-5-7-13)18(22)25-16(20-19)14-8-10-15(23-2)11-9-14/h3-11H,12H2,1-2H3
InChIKeySIDFQJNJISCJBU-UHFFFAOYSA-N
XLogP2.50
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl 2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate (CID 132566513) is benzyl 2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl 2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl 2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate is COc1ccc(C2=NC(C)(C(=O)OCc3ccccc3)C(=O)O2)cc1.
What is the InChIKey of benzyl 2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate?
The InChIKey is SIDFQJNJISCJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-19(17(21)24-12-13-6-4-3-5-7-13)18(22)25-16(20-19)14-8-10-15(23-2)11-9-14/h3-11H,12H2,1-2H3.
What are the key properties of benzyl 2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate?
benzyl 2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 132566513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).