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

C20H18FNO2 — CID 108937466

IUPAC(4E)-4-[(2,5-dimethylphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
SMILESCc1ccc(C)c(/C=C2/N=C(CCc3cccc(F)c3)OC2=O)c1
InChIInChI=1S/C20H18FNO2/c1-13-6-7-14(2)16(10-13)12-18-20(23)24-19(22-18)9-8-15-4-3-5-17(21)11-15/h3-7,10-12H,8-9H2,1-2H3/b18-12+
InChIKeyBPEIGSKYGYXZAT-LDADJPATSA-N
MW323.37 g/mol
LogP4.37
Rot. Bonds4

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

(4E)-4-[(2,5-dimethylphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one (PubChem CID 108937466) has the molecular formula C20H18FNO2 and a molecular weight of 323.37 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethylphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(2,5-dimethylphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
PubChem CID108937466
Molecular FormulaC20H18FNO2
Molecular Weight323.37 g/mol
Exact Mass323.13
IUPAC Name(4E)-4-[(2,5-dimethylphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
SMILESCc1ccc(C)c(/C=C2/N=C(CCc3cccc(F)c3)OC2=O)c1
InChIInChI=1S/C20H18FNO2/c1-13-6-7-14(2)16(10-13)12-18-20(23)24-19(22-18)9-8-15-4-3-5-17(21)11-15/h3-7,10-12H,8-9H2,1-2H3/b18-12+
InChIKeyBPEIGSKYGYXZAT-LDADJPATSA-N
XLogP4.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-benzylidene-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
CID 108935994
4-[(2,5-dimethylphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875285
(4E)-4-[(5-ethyl-2-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
CID 108937664
(4E)-2-[2-(3-fluorophenyl)ethyl]-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937091
(4E)-2-(2,6-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937456
(4E)-2-[2-(4-fluorophenyl)ethyl]-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936270
(4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108937235
2-(2-bromophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one
CID 2875277
(4E)-4-[(2,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 2687436
(4E)-2-benzyl-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936056
(4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937231
(4E)-4-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936298

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,5-dimethylphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(2,5-dimethylphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one (CID 108937466) is (4E)-4-[(2,5-dimethylphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(2,5-dimethylphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(2,5-dimethylphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one is Cc1ccc(C)c(/C=C2/N=C(CCc3cccc(F)c3)OC2=O)c1.
What is the InChIKey of (4E)-4-[(2,5-dimethylphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one?
The InChIKey is BPEIGSKYGYXZAT-LDADJPATSA-N. The full InChI is InChI=1S/C20H18FNO2/c1-13-6-7-14(2)16(10-13)12-18-20(23)24-19(22-18)9-8-15-4-3-5-17(21)11-15/h3-7,10-12H,8-9H2,1-2H3/b18-12+.
What are the key properties of (4E)-4-[(2,5-dimethylphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one?
(4E)-4-[(2,5-dimethylphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one has a molecular weight of 323.37 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,5-dimethylphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one is sourced from PubChem (CID 108937466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).