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

C22H22FNO3 — CID 3905340

IUPAC2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCCCOc1ccc(C=C2N=C(c3cccc(F)c3)OC2=O)cc1
InChIInChI=1S/C22H22FNO3/c1-2-3-4-5-13-26-19-11-9-16(10-12-19)14-20-22(25)27-21(24-20)17-7-6-8-18(23)15-17/h6-12,14-15H,2-5,13H2,1H3
InChIKeyHUSVJMJTRILLKY-UHFFFAOYSA-N
MW367.42 g/mol
LogP5.13
Rot. Bonds8

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

2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 3905340) has the molecular formula C22H22FNO3 and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID3905340
Molecular FormulaC22H22FNO3
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Name2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCCCOc1ccc(C=C2N=C(c3cccc(F)c3)OC2=O)cc1
InChIInChI=1S/C22H22FNO3/c1-2-3-4-5-13-26-19-11-9-16(10-12-19)14-20-22(25)27-21(24-20)17-7-6-8-18(23)15-17/h6-12,14-15H,2-5,13H2,1H3
InChIKeyHUSVJMJTRILLKY-UHFFFAOYSA-N
XLogP5.13
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.42
LogP ≤ 55.13
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

(4E)-2-(3-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6046867
2-(4-butoxyphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 4537480
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
2-(2-fluorophenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3276360
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-(3-fluorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 17379354
2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4608824
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671550
4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655
4-[(3-ethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875487

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 3905340) is 2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one is CCCCCCOc1ccc(C=C2N=C(c3cccc(F)c3)OC2=O)cc1.
What is the InChIKey of 2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is HUSVJMJTRILLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3/c1-2-3-4-5-13-26-19-11-9-16(10-12-19)14-20-22(25)27-21(24-20)17-7-6-8-18(23)15-17/h6-12,14-15H,2-5,13H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one?
2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 367.42 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 3905340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).