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

C21H20FNO3 — CID 3521639

IUPAC2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCCOc1ccc(C=C2N=C(c3ccccc3F)OC2=O)cc1
InChIInChI=1S/C21H20FNO3/c1-2-3-6-13-25-16-11-9-15(10-12-16)14-19-21(24)26-20(23-19)17-7-4-5-8-18(17)22/h4-5,7-12,14H,2-3,6,13H2,1H3
InChIKeyFUPYUNCYPDQPRP-UHFFFAOYSA-N
MW353.39 g/mol
LogP4.74
Rot. Bonds7

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

2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 3521639) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID3521639
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Name2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCCOc1ccc(C=C2N=C(c3ccccc3F)OC2=O)cc1
InChIInChI=1S/C21H20FNO3/c1-2-3-6-13-25-16-11-9-15(10-12-16)14-19-21(24)26-20(23-19)17-7-4-5-8-18(17)22/h4-5,7-12,14H,2-3,6,13H2,1H3
InChIKeyFUPYUNCYPDQPRP-UHFFFAOYSA-N
XLogP4.74
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.74
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

(4Z)-2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6514653
2-(2-fluorophenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3276360
4-[(4-heptoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 171146627
(4Z)-2-(2-methylphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6519397
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 18527818
(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
2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3905340
(4Z)-2-(2-bromophenyl)-4-[(4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199428
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126009420
4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 3521639) is 2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one is CCCCCOc1ccc(C=C2N=C(c3ccccc3F)OC2=O)cc1.
What is the InChIKey of 2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is FUPYUNCYPDQPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3/c1-2-3-6-13-25-16-11-9-15(10-12-16)14-19-21(24)26-20(23-19)17-7-4-5-8-18(17)22/h4-5,7-12,14H,2-3,6,13H2,1H3.
What are the key properties of 2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one?
2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 353.39 g/mol, XLogP of 4.74, 7 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-pentoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 3521639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).