dimethyl 3-benzoyl-1,2-oxazole-4,5-dicarboxylate

C14H11NO6 — CID 821958

IUPACdimethyl 3-benzoyl-1,2-oxazole-4,5-dicarboxylate
SMILESCOC(=O)c1onc(C(=O)c2ccccc2)c1C(=O)OC
InChIInChI=1S/C14H11NO6/c1-19-13(17)9-10(15-21-12(9)14(18)20-2)11(16)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyRZMXOUNJYAZJTQ-UHFFFAOYSA-N
MW289.24 g/mol
LogP1.48
Rot. Bonds4

About dimethyl 3-benzoyl-1,2-oxazole-4,5-dicarboxylate

dimethyl 3-benzoyl-1,2-oxazole-4,5-dicarboxylate (PubChem CID 821958) has the molecular formula C14H11NO6 and a molecular weight of 289.24 g/mol. Its IUPAC name is dimethyl 3-benzoyl-1,2-oxazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-benzoyl-1,2-oxazole-4,5-dicarboxylate
PubChem CID821958
Molecular FormulaC14H11NO6
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Namedimethyl 3-benzoyl-1,2-oxazole-4,5-dicarboxylate
SMILESCOC(=O)c1onc(C(=O)c2ccccc2)c1C(=O)OC
InChIInChI=1S/C14H11NO6/c1-19-13(17)9-10(15-21-12(9)14(18)20-2)11(16)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyRZMXOUNJYAZJTQ-UHFFFAOYSA-N
XLogP1.48
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 727920
Ethyl 5-(2-furyl)-3-methyl-4-isoxazolecarboxylate
CID 2818509
2-Oxo-2-phenylethyl 5-methyl-3-phenylisoxazole-4-carboxylate
CID 569192
Methyl 3,5-diphenyl-1,2-oxazole-4-carboxylate
CID 827480
Dimethyl 3-(2,6-dichlorophenyl)isoxazole-4,5-dicarboxylate
CID 2726491
Methyl 3-Methyl-5-(5-methylisoxazol-3-yl)isoxazole-4-carboxylate
CID 658926
Dimethyl 3-phenyl-4,5-isoxazoledicarboxylate
CID 608690
3-Isoxazolecarboxylic acid, 4-benzoyl-5-methyl-, ethyl ester
CID 28483
Di(tert-butyl) 3-mesityl-4,5-isoxazoledicarboxylate
CID 991082
Methyl 5-[2-(dimethylamino)-1-(2-ethoxy-2-oxoacetyl)vinyl]-3-phenyl-4-isoxazolecarboxylate
CID 6375549
Methyl 4,9-dioxobenzo[f][1,2]benzoxazole-3-carboxylate
CID 46224625
3-Isoxazolecarboxylic acid, 4-benzoyl-, ethyl ester
CID 29741

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-benzoyl-1,2-oxazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-benzoyl-1,2-oxazole-4,5-dicarboxylate (CID 821958) is dimethyl 3-benzoyl-1,2-oxazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-benzoyl-1,2-oxazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-benzoyl-1,2-oxazole-4,5-dicarboxylate is COC(=O)c1onc(C(=O)c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-benzoyl-1,2-oxazole-4,5-dicarboxylate?
The InChIKey is RZMXOUNJYAZJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO6/c1-19-13(17)9-10(15-21-12(9)14(18)20-2)11(16)8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of dimethyl 3-benzoyl-1,2-oxazole-4,5-dicarboxylate?
dimethyl 3-benzoyl-1,2-oxazole-4,5-dicarboxylate has a molecular weight of 289.24 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-benzoyl-1,2-oxazole-4,5-dicarboxylate is sourced from PubChem (CID 821958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).