dimethyl (E)-2-[2-(1,3-oxazol-2-yl)anilino]but-2-enedioate

C15H14N2O5 — CID 168567479

IUPACdimethyl (E)-2-[2-(1,3-oxazol-2-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1-c1ncco1)C(=O)OC
InChIInChI=1S/C15H14N2O5/c1-20-13(18)9-12(15(19)21-2)17-11-6-4-3-5-10(11)14-16-7-8-22-14/h3-9,17H,1-2H3/b12-9+
InChIKeyIOVPEFFWABJQIN-FMIVXFBMSA-N
MW302.29 g/mol
LogP1.98
Rot. Bonds5

About dimethyl (E)-2-[2-(1,3-oxazol-2-yl)anilino]but-2-enedioate

dimethyl (E)-2-[2-(1,3-oxazol-2-yl)anilino]but-2-enedioate (PubChem CID 168567479) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is dimethyl (E)-2-[2-(1,3-oxazol-2-yl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-(1,3-oxazol-2-yl)anilino]but-2-enedioate
PubChem CID168567479
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Namedimethyl (E)-2-[2-(1,3-oxazol-2-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1-c1ncco1)C(=O)OC
InChIInChI=1S/C15H14N2O5/c1-20-13(18)9-12(15(19)21-2)17-11-6-4-3-5-10(11)14-16-7-8-22-14/h3-9,17H,1-2H3/b12-9+
InChIKeyIOVPEFFWABJQIN-FMIVXFBMSA-N
XLogP1.98
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-(1,3-oxazol-2-yl)phenyl]but-2-enamide
CID 14321974
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
[2-(1,3-oxazol-2-yl)phenyl]thiourea
CID 23027895
dimethyl (E)-2-[2-(2-methyl-1,3-thiazol-4-yl)anilino]but-2-enedioate
CID 168569919
dimethyl (E)-2-(1-benzofuran-7-ylamino)but-2-enedioate
CID 168567940
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
dimethyl (E)-2-[2-(methoxymethoxy)anilino]but-2-enedioate
CID 168570585
dimethyl (E)-2-[2-(2-pyridin-2-ylethyl)anilino]but-2-enedioate
CID 168566370
dimethyl (E)-2-(2-sulfamoylanilino)but-2-enedioate
CID 13001549
dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate
CID 168567536
dimethyl (E)-2-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]anilino]but-2-enedioate
CID 168568391
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-(1,3-oxazol-2-yl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-(1,3-oxazol-2-yl)anilino]but-2-enedioate (CID 168567479) is dimethyl (E)-2-[2-(1,3-oxazol-2-yl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-(1,3-oxazol-2-yl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-(1,3-oxazol-2-yl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccccc1-c1ncco1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-(1,3-oxazol-2-yl)anilino]but-2-enedioate?
The InChIKey is IOVPEFFWABJQIN-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-20-13(18)9-12(15(19)21-2)17-11-6-4-3-5-10(11)14-16-7-8-22-14/h3-9,17H,1-2H3/b12-9+.
What are the key properties of dimethyl (E)-2-[2-(1,3-oxazol-2-yl)anilino]but-2-enedioate?
dimethyl (E)-2-[2-(1,3-oxazol-2-yl)anilino]but-2-enedioate has a molecular weight of 302.29 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-(1,3-oxazol-2-yl)anilino]but-2-enedioate is sourced from PubChem (CID 168567479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).