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

C20H19NO5 — CID 108936590

IUPAC(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-phenoxyethyl)-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(CCOc3ccccc3)OC2=O)cc1OC
InChIInChI=1S/C20H19NO5/c1-23-17-9-8-14(13-18(17)24-2)12-16-20(22)26-19(21-16)10-11-25-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3/b16-12+
InChIKeyJDNYWYAIABQLNW-FOWTUZBSSA-N
MW353.37 g/mol
LogP3.47
Rot. Bonds7

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

(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-phenoxyethyl)-1,3-oxazol-5-one (PubChem CID 108936590) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-phenoxyethyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-phenoxyethyl)-1,3-oxazol-5-one
PubChem CID108936590
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-phenoxyethyl)-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(CCOc3ccccc3)OC2=O)cc1OC
InChIInChI=1S/C20H19NO5/c1-23-17-9-8-14(13-18(17)24-2)12-16-20(22)26-19(21-16)10-11-25-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3/b16-12+
InChIKeyJDNYWYAIABQLNW-FOWTUZBSSA-N
XLogP3.47
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-(2-phenoxyethyl)-1,3-oxazol-5-one
CID 108937439
(4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937231
(4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937617
(4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 170458914
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108937580
(4E)-2-ethyl-4-[(4-methoxy-3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937200
(4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108937235
(4Z)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 9312672
(4E)-2-ethyl-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937103
(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937737
(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937736
(4E)-4-[(3-chloro-4-methoxyphenyl)methylidene]-2-[2-(2-fluorophenyl)ethyl]-1,3-oxazol-5-one
CID 108937187

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-phenoxyethyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-phenoxyethyl)-1,3-oxazol-5-one (CID 108936590) is (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-phenoxyethyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-phenoxyethyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-phenoxyethyl)-1,3-oxazol-5-one is COc1ccc(/C=C2/N=C(CCOc3ccccc3)OC2=O)cc1OC.
What is the InChIKey of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-phenoxyethyl)-1,3-oxazol-5-one?
The InChIKey is JDNYWYAIABQLNW-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H19NO5/c1-23-17-9-8-14(13-18(17)24-2)12-16-20(22)26-19(21-16)10-11-25-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3/b16-12+.
What are the key properties of (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-phenoxyethyl)-1,3-oxazol-5-one?
(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-phenoxyethyl)-1,3-oxazol-5-one has a molecular weight of 353.37 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-phenoxyethyl)-1,3-oxazol-5-one is sourced from PubChem (CID 108936590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).