Dimethyl 3-phenyl-4,5-isoxazoledicarboxylate

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Basic information

CAS: 7710-44-3
Standard SMILES: COC(=O)c1onc(-c2ccccc2)c1C(=O)OC
InChIKey: BMFIBMLGDMNPHC-UHFFFAOYSA-N
Molecular formula: C13H11NO5
Average molar mass: 261.23 g/mol
Monoisotopic mass: 261.06372245

Names & identifiers

Preferred name: Dimethyl 3-phenyl-4,5-isoxazoledicarboxylate
IUPAC: dimethyl 3-phenyl-1,2-oxazole-4,5-dicarboxylate
English name: dimethyl 3-phenyl-4,5-isoxazoledicarboxylate
Molecular formula: C13H11NO5
Molecular weight: 261.23014

Names & synonyms

7710-44-3Dimethyl 3-phenyl-4,5-isoxazoledicarboxylatedimethyl 3-phenyl-1,2-oxazole-4,5-dicarboxylate4,5-Isoxazoledicarboxylic acid, 3-phenyl-, dimethyl esterdimethyl 3-phenylisoxazole-4,5-dicarboxylateSMR000161076MLS000538221SCHEMBL2568217CHEMBL1462674DTXSID70346003HMS2183L143-Phenyl-4,5-dimethoxycarbonyl-isoxazole

Show more names

DB-429641Dimethyl 3-phenyl-4,5-isoxazoledicarboxylate #AN-970/40920756InChI=1/C13H11NO5/c1-17-12(15)9-10(8-6-4-3-5-7-8)14-19-11(9)13(16)18-2/h3-7H,1-2H

Database identifiers

CAS: 7710-44-3
PubChem CID: 608690
DTXSID: DTXSID70346003
ChEMBL: CHEMBL1462674
Nikkaji: J449.864J

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 78.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 340

Chemistry & industry

Upstream & downstream products

Downstream products

3-Phenylisoxazole

Related reactions

3 records

New reaction record

HRID 702592As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1804490As productuspto-grants-2013_01

HRID 1804491As reactantuspto-grants-2013_01

Compound notes

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