4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one

C21H19NO4 — CID 5218050

IUPAC4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
SMILESCOc1ccc(OC)c(C=C2N=C(C=Cc3ccc(C)cc3)OC2=O)c1
InChIInChI=1S/C21H19NO4/c1-14-4-6-15(7-5-14)8-11-20-22-18(21(23)26-20)13-16-12-17(24-2)9-10-19(16)25-3/h4-13H,1-3H3
InChIKeyVXKHQBRFWJFYCD-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.02
Rot. Bonds5

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

4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one (PubChem CID 5218050) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
PubChem CID5218050
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
SMILESCOc1ccc(OC)c(C=C2N=C(C=Cc3ccc(C)cc3)OC2=O)c1
InChIInChI=1S/C21H19NO4/c1-14-4-6-15(7-5-14)8-11-20-22-18(21(23)26-20)13-16-12-17(24-2)9-10-19(16)25-3/h4-13H,1-3H3
InChIKeyVXKHQBRFWJFYCD-UHFFFAOYSA-N
XLogP4.02
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.02
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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Related Compounds

(4E)-4-[(4-methoxyphenyl)methylidene]-2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
CID 6952346
4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 822677
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 13080921
[2-methoxy-5-[(Z)-[2-[(E)-2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6088782
4-[(2-methoxyphenyl)methylidene]-2-(2-phenylethenyl)-1,3-oxazol-5-one
CID 4044485
(4Z)-4-[(4-methylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6143864
4-benzylidene-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
CID 5056373
4-[(4-chlorophenyl)methylidene]-2-[2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 4202958
4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 155277952
4-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 5218234
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936692
2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 155277900

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one?
The IUPAC name of 4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one (CID 5218050) is 4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one?
The canonical SMILES for 4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one is COc1ccc(OC)c(C=C2N=C(C=Cc3ccc(C)cc3)OC2=O)c1.
What is the InChIKey of 4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one?
The InChIKey is VXKHQBRFWJFYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-14-4-6-15(7-5-14)8-11-20-22-18(21(23)26-20)13-16-12-17(24-2)9-10-19(16)25-3/h4-13H,1-3H3.
What are the key properties of 4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one?
4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one has a molecular weight of 349.39 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one is sourced from PubChem (CID 5218050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).