(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one

C18H15NO4 — CID 679779

IUPAC(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1OC
InChIInChI=1S/C18H15NO4/c1-21-15-9-8-12(11-16(15)22-2)10-14-18(20)23-17(19-14)13-6-4-3-5-7-13/h3-11H,1-2H3/b14-10+
InChIKeyLICJICSNXOUQAI-GXDHUFHOSA-N
MW309.32 g/mol
LogP3.05
Rot. Bonds4

About (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one

(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 679779) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID679779
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1OC
InChIInChI=1S/C18H15NO4/c1-21-15-9-8-12(11-16(15)22-2)10-14-18(20)23-17(19-14)13-6-4-3-5-7-13/h3-11H,1-2H3/b14-10+
InChIKeyLICJICSNXOUQAI-GXDHUFHOSA-N
XLogP3.05
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one (CID 679779) is (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one is COc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1OC.
What is the InChIKey of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is LICJICSNXOUQAI-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H15NO4/c1-21-15-9-8-12(11-16(15)22-2)10-14-18(20)23-17(19-14)13-6-4-3-5-7-13/h3-11H,1-2H3/b14-10+.
What are the key properties of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 309.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 679779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).