(4E)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one

C15H15NO4 — CID 6016253

IUPAC(4E)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESC=CCOc1ccc(/C=C2/C(=O)ON=C2C)cc1OC
InChIInChI=1S/C15H15NO4/c1-4-7-19-13-6-5-11(9-14(13)18-3)8-12-10(2)16-20-15(12)17/h4-6,8-9H,1,7H2,2-3H3/b12-8+
InChIKeyIQAKNOLFLGGZKH-XYOKQWHBSA-N
MW273.29 g/mol
LogP2.58
Rot. Bonds5

About (4E)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one

(4E)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 6016253) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is (4E)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID6016253
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name(4E)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESC=CCOc1ccc(/C=C2/C(=O)ON=C2C)cc1OC
InChIInChI=1S/C15H15NO4/c1-4-7-19-13-6-5-11(9-14(13)18-3)8-12-10(2)16-20-15(12)17/h4-6,8-9H,1,7H2,2-3H3/b12-8+
InChIKeyIQAKNOLFLGGZKH-XYOKQWHBSA-N
XLogP2.58
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (CID 6016253) is (4E)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is C=CCOc1ccc(/C=C2/C(=O)ON=C2C)cc1OC.
What is the InChIKey of (4E)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is IQAKNOLFLGGZKH-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H15NO4/c1-4-7-19-13-6-5-11(9-14(13)18-3)8-12-10(2)16-20-15(12)17/h4-6,8-9H,1,7H2,2-3H3/b12-8+.
What are the key properties of (4E)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
(4E)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 273.29 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 6016253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).