(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one

C13H13NO4 — CID 702158

IUPAC(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCCOc1cc(/C=C2/C(=O)ON=C2C)ccc1O
InChIInChI=1S/C13H13NO4/c1-3-17-12-7-9(4-5-11(12)15)6-10-8(2)14-18-13(10)16/h4-7,15H,3H2,1-2H3/b10-6+
InChIKeyTVMXDVJQDNQIJI-UXBLZVDNSA-N
MW247.25 g/mol
LogP2.11
Rot. Bonds3

About (4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one

(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 702158) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID702158
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCCOc1cc(/C=C2/C(=O)ON=C2C)ccc1O
InChIInChI=1S/C13H13NO4/c1-3-17-12-7-9(4-5-11(12)15)6-10-8(2)14-18-13(10)16/h4-7,15H,3H2,1-2H3/b10-6+
InChIKeyTVMXDVJQDNQIJI-UXBLZVDNSA-N
XLogP2.11
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (CID 702158) is (4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is CCOc1cc(/C=C2/C(=O)ON=C2C)ccc1O.
What is the InChIKey of (4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is TVMXDVJQDNQIJI-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-17-12-7-9(4-5-11(12)15)6-10-8(2)14-18-13(10)16/h4-7,15H,3H2,1-2H3/b10-6+.
What are the key properties of (4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 247.25 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 702158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).