2-Oxo-2-phenylethyl 5-methyl-3-phenylisoxazole-4-carboxylate

C19H15NO4 — CID 569192

IUPACphenacyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCC1=C(C(=NO1)C2=CC=CC=C2)C(=O)OCC(=O)C3=CC=CC=C3
InChIInChI=1S/C19H15NO4/c1-13-17(18(20-24-13)15-10-6-3-7-11-15)19(22)23-12-16(21)14-8-4-2-5-9-14/h2-11H,12H2,1H3
InChIKeyXHPQLCFYRGYKAK-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.70
Rot. Bonds6

About 2-Oxo-2-phenylethyl 5-methyl-3-phenylisoxazole-4-carboxylate

2-Oxo-2-phenylethyl 5-methyl-3-phenylisoxazole-4-carboxylate (PubChem CID 569192) has the molecular formula C19H15NO4 and a molecular weight of 321.30 g/mol. Its IUPAC name is phenacyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name2-Oxo-2-phenylethyl 5-methyl-3-phenylisoxazole-4-carboxylate
PubChem CID569192
Molecular FormulaC19H15NO4
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Namephenacyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCC1=C(C(=NO1)C2=CC=CC=C2)C(=O)OCC(=O)C3=CC=CC=C3
InChIInChI=1S/C19H15NO4/c1-13-17(18(20-24-13)15-10-6-3-7-11-15)19(22)23-12-16(21)14-8-4-2-5-9-14/h2-11H,12H2,1H3
InChIKeyXHPQLCFYRGYKAK-UHFFFAOYSA-N
XLogP3.70
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity441

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Mofezolac
CID 4237
5-Methyl-3-phenylisoxazole-4-carboxylic acid
CID 14343
Methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 727920
5-Methyl-3,4-diphenyl-isoxazole
CID 9991673
3,4-Diphenyl-5-ethylisoxazole
CID 10377376
Methyl 3,5-diphenyl-1,2-oxazole-4-carboxylate
CID 827480
AA-516/31408054
CID 821958
2-Oxo-2-phenylethyl 3-(2-chlorophenyl)-5-methylisoxazole-4-carboxylate
CID 1016479
2-(5-methyl-3-phenyl-4-isoxazolyl)-4H-3,1-benzoxazin-4-one
CID 2731270
(5-Methyl-3-phenylisoxazol-4-yl)(phenyl)methanone
CID 318529
5-(4-Chloro-phenyl)-3-methyl-isoxazole-4-carboxylic acid methyl ester
CID 2744000
Dimethyl 3-phenyl-4,5-isoxazoledicarboxylate
CID 608690

Frequently Asked Questions

What is the IUPAC name of 2-Oxo-2-phenylethyl 5-methyl-3-phenylisoxazole-4-carboxylate?
The IUPAC name of 2-Oxo-2-phenylethyl 5-methyl-3-phenylisoxazole-4-carboxylate (CID 569192) is phenacyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for 2-Oxo-2-phenylethyl 5-methyl-3-phenylisoxazole-4-carboxylate?
The canonical SMILES for 2-Oxo-2-phenylethyl 5-methyl-3-phenylisoxazole-4-carboxylate is CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)OCC(=O)C3=CC=CC=C3.
What is the InChIKey of 2-Oxo-2-phenylethyl 5-methyl-3-phenylisoxazole-4-carboxylate?
The InChIKey is XHPQLCFYRGYKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4/c1-13-17(18(20-24-13)15-10-6-3-7-11-15)19(22)23-12-16(21)14-8-4-2-5-9-14/h2-11H,12H2,1H3.
What are the key properties of 2-Oxo-2-phenylethyl 5-methyl-3-phenylisoxazole-4-carboxylate?
2-Oxo-2-phenylethyl 5-methyl-3-phenylisoxazole-4-carboxylate has a molecular weight of 321.30 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Oxo-2-phenylethyl 5-methyl-3-phenylisoxazole-4-carboxylate is sourced from PubChem (CID 569192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).