ethyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate

C13H13NO4 — CID 57237777

IUPACethyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1C=C(c2ccc(C=O)cc2)NO1
InChIInChI=1S/C13H13NO4/c1-2-17-13(16)12-7-11(14-18-12)10-5-3-9(8-15)4-6-10/h3-8,12,14H,2H2,1H3
InChIKeyVRYMNAVPHXMMTO-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.31
Rot. Bonds4

About ethyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate

ethyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 57237777) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID57237777
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Nameethyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1C=C(c2ccc(C=O)cc2)NO1
InChIInChI=1S/C13H13NO4/c1-2-17-13(16)12-7-11(14-18-12)10-5-3-9(8-15)4-6-10/h3-8,12,14H,2H2,1H3
InChIKeyVRYMNAVPHXMMTO-UHFFFAOYSA-N
XLogP1.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-benzamidooxyacetate
CID 458403
Tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 57117046
Tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-4-carboxylate
CID 57155270
ethyl 3-benzoyl-5-ethyl-2H-1,2-oxazole-5-carboxylate
CID 91316572
Methyl 3-phenyl-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 91319811
Ethyl 2-benzamidooxy-2-methylpropanoate
CID 10658376
4-(5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde
CID 84719224
4-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde
CID 84721538
3-(4-acetylphenyl)-2H-1,2-oxazol-5-one
CID 84721539
Ethyl 2-benzamidooxypropanoate
CID 131865576
Ethyl 4-amino-4-(4-formylphenyl)-2-oxobut-3-enoate
CID 154529262

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate (CID 57237777) is ethyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate is CCOC(=O)C1C=C(c2ccc(C=O)cc2)NO1.
What is the InChIKey of ethyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is VRYMNAVPHXMMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-2-17-13(16)12-7-11(14-18-12)10-5-3-9(8-15)4-6-10/h3-8,12,14H,2H2,1H3.
What are the key properties of ethyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate?
ethyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 57237777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).