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

C24H26FNO3 — CID 3276360

IUPAC2-(2-fluorophenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCCCCCOc1ccc(C=C2N=C(c3ccccc3F)OC2=O)cc1
InChIInChI=1S/C24H26FNO3/c1-2-3-4-5-6-9-16-28-19-14-12-18(13-15-19)17-22-24(27)29-23(26-22)20-10-7-8-11-21(20)25/h7-8,10-15,17H,2-6,9,16H2,1H3
InChIKeyAOCJIHRZDNULOA-UHFFFAOYSA-N
MW395.47 g/mol
LogP5.91
Rot. Bonds10

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

2-(2-fluorophenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 3276360) has the molecular formula C24H26FNO3 and a molecular weight of 395.47 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(2-fluorophenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID3276360
Molecular FormulaC24H26FNO3
Molecular Weight395.47 g/mol
Exact Mass395.19
IUPAC Name2-(2-fluorophenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCCCCCOc1ccc(C=C2N=C(c3ccccc3F)OC2=O)cc1
InChIInChI=1S/C24H26FNO3/c1-2-3-4-5-6-9-16-28-19-14-12-18(13-15-19)17-22-24(27)29-23(26-22)20-10-7-8-11-21(20)25/h7-8,10-15,17H,2-6,9,16H2,1H3
InChIKeyAOCJIHRZDNULOA-UHFFFAOYSA-N
XLogP5.91
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 55.91
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

2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3521639
(4Z)-2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6514653
(4Z)-2-(2-methylphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6519397
4-[(4-heptoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 171146627
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 18527818
2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3905340
(4E)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 75460170
(4E)-2-(3-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6046867
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
(4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6174974
(4Z)-2-(2-bromophenyl)-4-[(4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199428
2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4608824

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(2-fluorophenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 3276360) is 2-(2-fluorophenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(2-fluorophenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(2-fluorophenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one is CCCCCCCCOc1ccc(C=C2N=C(c3ccccc3F)OC2=O)cc1.
What is the InChIKey of 2-(2-fluorophenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is AOCJIHRZDNULOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO3/c1-2-3-4-5-6-9-16-28-19-14-12-18(13-15-19)17-22-24(27)29-23(26-22)20-10-7-8-11-21(20)25/h7-8,10-15,17H,2-6,9,16H2,1H3.
What are the key properties of 2-(2-fluorophenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one?
2-(2-fluorophenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 395.47 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 3276360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).