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

C20H18FNO3 — CID 2199088

IUPAC(4E)-4-[(2-butoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
SMILESCCCCOc1ccccc1/C=C1/N=C(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C20H18FNO3/c1-2-3-12-24-18-7-5-4-6-15(18)13-17-20(23)25-19(22-17)14-8-10-16(21)11-9-14/h4-11,13H,2-3,12H2,1H3/b17-13+
InChIKeyAPVDHURXWFFYTC-GHRIWEEISA-N
MW339.37 g/mol
LogP4.35
Rot. Bonds6

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

(4E)-4-[(2-butoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 2199088) has the molecular formula C20H18FNO3 and a molecular weight of 339.37 g/mol. Its IUPAC name is (4E)-4-[(2-butoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(2-butoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
PubChem CID2199088
Molecular FormulaC20H18FNO3
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Name(4E)-4-[(2-butoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
SMILESCCCCOc1ccccc1/C=C1/N=C(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C20H18FNO3/c1-2-3-12-24-18-7-5-4-6-15(18)13-17-20(23)25-19(22-17)14-8-10-16(21)11-9-14/h4-11,13H,2-3,12H2,1H3/b17-13+
InChIKeyAPVDHURXWFFYTC-GHRIWEEISA-N
XLogP4.35
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-butoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 4203564
(4Z)-4-[(2-heptoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5285236
(4Z)-2-(4-phenylphenyl)-4-[(2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19665303
2-(4-tert-butylphenyl)-4-[(2-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3107322
2-(4-butoxyphenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 3102660
(4Z)-2-(4-fluorophenyl)-4-[[2-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 781961
(4Z)-4-[(2-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671930
(4E)-4-[(2-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 6269498
(4Z)-4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2199359
(4Z)-2-(2-bromophenyl)-4-[(2-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669487
2-(4-butoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 4016704
2-(3-chlorophenyl)-4-[(2-heptoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4309969

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-butoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(2-butoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one (CID 2199088) is (4E)-4-[(2-butoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(2-butoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(2-butoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one is CCCCOc1ccccc1/C=C1/N=C(c2ccc(F)cc2)OC1=O.
What is the InChIKey of (4E)-4-[(2-butoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
The InChIKey is APVDHURXWFFYTC-GHRIWEEISA-N. The full InChI is InChI=1S/C20H18FNO3/c1-2-3-12-24-18-7-5-4-6-15(18)13-17-20(23)25-19(22-17)14-8-10-16(21)11-9-14/h4-11,13H,2-3,12H2,1H3/b17-13+.
What are the key properties of (4E)-4-[(2-butoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
(4E)-4-[(2-butoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 339.37 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-butoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2199088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).