(4E)-4-[(5-ethyl-2-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one

C21H20FNO3 — CID 108937664

IUPAC(4E)-4-[(5-ethyl-2-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
SMILESCCc1ccc(OC)c(/C=C2/N=C(CCc3cccc(F)c3)OC2=O)c1
InChIInChI=1S/C21H20FNO3/c1-3-14-7-9-19(25-2)16(11-14)13-18-21(24)26-20(23-18)10-8-15-5-4-6-17(22)12-15/h4-7,9,11-13H,3,8,10H2,1-2H3/b18-13+
InChIKeyXXQQPKJWCIMNMJ-QGOAFFKASA-N
MW353.39 g/mol
LogP4.33
Rot. Bonds6

About (4E)-4-[(5-ethyl-2-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one

(4E)-4-[(5-ethyl-2-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one (PubChem CID 108937664) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is (4E)-4-[(5-ethyl-2-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(5-ethyl-2-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
PubChem CID108937664
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Name(4E)-4-[(5-ethyl-2-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
SMILESCCc1ccc(OC)c(/C=C2/N=C(CCc3cccc(F)c3)OC2=O)c1
InChIInChI=1S/C21H20FNO3/c1-3-14-7-9-19(25-2)16(11-14)13-18-21(24)26-20(23-18)10-8-15-5-4-6-17(22)12-15/h4-7,9,11-13H,3,8,10H2,1-2H3/b18-13+
InChIKeyXXQQPKJWCIMNMJ-QGOAFFKASA-N
XLogP4.33
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936692
(4E)-2-[(4-chlorophenyl)methyl]-4-[(5-ethyl-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937658
(4E)-2-benzyl-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937318
(4E)-4-benzylidene-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
CID 108935994
(4E)-4-[(2,5-dimethylphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
CID 108937466
(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-one
CID 108937321
(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108937437
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108937580
(4E)-2-[2-(3-fluorophenyl)ethyl]-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937091
(4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936938
(4Z)-2-[(4-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936881
(4E)-2-[2-(4-fluorophenyl)ethyl]-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936270

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-ethyl-2-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(5-ethyl-2-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one (CID 108937664) is (4E)-4-[(5-ethyl-2-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(5-ethyl-2-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(5-ethyl-2-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one is CCc1ccc(OC)c(/C=C2/N=C(CCc3cccc(F)c3)OC2=O)c1.
What is the InChIKey of (4E)-4-[(5-ethyl-2-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one?
The InChIKey is XXQQPKJWCIMNMJ-QGOAFFKASA-N. The full InChI is InChI=1S/C21H20FNO3/c1-3-14-7-9-19(25-2)16(11-14)13-18-21(24)26-20(23-18)10-8-15-5-4-6-17(22)12-15/h4-7,9,11-13H,3,8,10H2,1-2H3/b18-13+.
What are the key properties of (4E)-4-[(5-ethyl-2-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one?
(4E)-4-[(5-ethyl-2-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one has a molecular weight of 353.39 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-ethyl-2-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one is sourced from PubChem (CID 108937664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).