ethyl 5-(3,4-dihydroxyphenyl)-1,3-oxazole-4-carboxylate

C12H11NO5 — CID 44590842

IUPACethyl 5-(3,4-dihydroxyphenyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1ncoc1-c1ccc(O)c(O)c1
InChIInChI=1S/C12H11NO5/c1-2-17-12(16)10-11(18-6-13-10)7-3-4-8(14)9(15)5-7/h3-6,14-15H,2H2,1H3
InChIKeyPTISBUQBEKYVSU-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.93
Rot. Bonds3

About ethyl 5-(3,4-dihydroxyphenyl)-1,3-oxazole-4-carboxylate

ethyl 5-(3,4-dihydroxyphenyl)-1,3-oxazole-4-carboxylate (PubChem CID 44590842) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is ethyl 5-(3,4-dihydroxyphenyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,4-dihydroxyphenyl)-1,3-oxazole-4-carboxylate
PubChem CID44590842
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Nameethyl 5-(3,4-dihydroxyphenyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1ncoc1-c1ccc(O)c(O)c1
InChIInChI=1S/C12H11NO5/c1-2-17-12(16)10-11(18-6-13-10)7-3-4-8(14)9(15)5-7/h3-6,14-15H,2H2,1H3
InChIKeyPTISBUQBEKYVSU-UHFFFAOYSA-N
XLogP1.93
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-dihydroxyphenyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-(3,4-dihydroxyphenyl)-1,3-oxazole-4-carboxylate (CID 44590842) is ethyl 5-(3,4-dihydroxyphenyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3,4-dihydroxyphenyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3,4-dihydroxyphenyl)-1,3-oxazole-4-carboxylate is CCOC(=O)c1ncoc1-c1ccc(O)c(O)c1.
What is the InChIKey of ethyl 5-(3,4-dihydroxyphenyl)-1,3-oxazole-4-carboxylate?
The InChIKey is PTISBUQBEKYVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-2-17-12(16)10-11(18-6-13-10)7-3-4-8(14)9(15)5-7/h3-6,14-15H,2H2,1H3.
What are the key properties of ethyl 5-(3,4-dihydroxyphenyl)-1,3-oxazole-4-carboxylate?
ethyl 5-(3,4-dihydroxyphenyl)-1,3-oxazole-4-carboxylate has a molecular weight of 249.22 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4-dihydroxyphenyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 44590842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).