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

C13H11NO5 — CID 608690

IUPACdimethyl 3-phenyl-1,2-oxazole-4,5-dicarboxylate
SMILESCOC(=O)c1onc(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C13H11NO5/c1-17-12(15)9-10(8-6-4-3-5-7-8)14-19-11(9)13(16)18-2/h3-7H,1-2H3
InChIKeyBMFIBMLGDMNPHC-UHFFFAOYSA-N
MW261.23 g/mol
LogP1.91
Rot. Bonds3

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

dimethyl 3-phenyl-1,2-oxazole-4,5-dicarboxylate (PubChem CID 608690) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is dimethyl 3-phenyl-1,2-oxazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-phenyl-1,2-oxazole-4,5-dicarboxylate
PubChem CID608690
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Namedimethyl 3-phenyl-1,2-oxazole-4,5-dicarboxylate
SMILESCOC(=O)c1onc(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C13H11NO5/c1-17-12(15)9-10(8-6-4-3-5-7-8)14-19-11(9)13(16)18-2/h3-7H,1-2H3
InChIKeyBMFIBMLGDMNPHC-UHFFFAOYSA-N
XLogP1.91
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-Methyl-3-phenylisoxazole-4-carboxylic acid
CID 14343
Methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 727920
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
AA-516/31408054
CID 821958
2-Oxo-2-phenylethyl 3-(2-chlorophenyl)-5-methylisoxazole-4-carboxylate
CID 1016479
Methyl 3-Methyl-5-(5-methylisoxazol-3-yl)isoxazole-4-carboxylate
CID 658926
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
5-Methyl-3-phenyl-4-isoxazolecarboxylic acid [2-(2-methoxyphenyl)-2-oxoethyl] ester
CID 16505266

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-phenyl-1,2-oxazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-phenyl-1,2-oxazole-4,5-dicarboxylate (CID 608690) is dimethyl 3-phenyl-1,2-oxazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-phenyl-1,2-oxazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-phenyl-1,2-oxazole-4,5-dicarboxylate is COC(=O)c1onc(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-phenyl-1,2-oxazole-4,5-dicarboxylate?
The InChIKey is BMFIBMLGDMNPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c1-17-12(15)9-10(8-6-4-3-5-7-8)14-19-11(9)13(16)18-2/h3-7H,1-2H3.
What are the key properties of dimethyl 3-phenyl-1,2-oxazole-4,5-dicarboxylate?
dimethyl 3-phenyl-1,2-oxazole-4,5-dicarboxylate has a molecular weight of 261.23 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-phenyl-1,2-oxazole-4,5-dicarboxylate is sourced from PubChem (CID 608690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).