4-[(4-fluoro-3-phenoxyphenyl)methylidene]-3-(4-methylphenyl)-1,2-oxazol-5-one

C23H16FNO3 — CID 576693

IUPAC4-[(4-fluoro-3-phenoxyphenyl)methylidene]-3-(4-methylphenyl)-1,2-oxazol-5-one
SMILESCc1ccc(C2=NOC(=O)C2=Cc2ccc(F)c(Oc3ccccc3)c2)cc1
InChIInChI=1S/C23H16FNO3/c1-15-7-10-17(11-8-15)22-19(23(26)28-25-22)13-16-9-12-20(24)21(14-16)27-18-5-3-2-4-6-18/h2-14H,1H3
InChIKeyLJVDBXMYIRIPSK-UHFFFAOYSA-N
MW373.38 g/mol
LogP5.27
Rot. Bonds4

About 4-[(4-fluoro-3-phenoxyphenyl)methylidene]-3-(4-methylphenyl)-1,2-oxazol-5-one

4-[(4-fluoro-3-phenoxyphenyl)methylidene]-3-(4-methylphenyl)-1,2-oxazol-5-one (PubChem CID 576693) has the molecular formula C23H16FNO3 and a molecular weight of 373.38 g/mol. Its IUPAC name is 4-[(4-fluoro-3-phenoxyphenyl)methylidene]-3-(4-methylphenyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[(4-fluoro-3-phenoxyphenyl)methylidene]-3-(4-methylphenyl)-1,2-oxazol-5-one
PubChem CID576693
Molecular FormulaC23H16FNO3
Molecular Weight373.38 g/mol
Exact Mass373.11
IUPAC Name4-[(4-fluoro-3-phenoxyphenyl)methylidene]-3-(4-methylphenyl)-1,2-oxazol-5-one
SMILESCc1ccc(C2=NOC(=O)C2=Cc2ccc(F)c(Oc3ccccc3)c2)cc1
InChIInChI=1S/C23H16FNO3/c1-15-7-10-17(11-8-15)22-19(23(26)28-25-22)13-16-9-12-20(24)21(14-16)27-18-5-3-2-4-6-18/h2-14H,1H3
InChIKeyLJVDBXMYIRIPSK-UHFFFAOYSA-N
XLogP5.27
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.38
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-3-phenoxyphenyl)methylidene]-3-(4-methylphenyl)-1,2-oxazol-5-one?
The IUPAC name of 4-[(4-fluoro-3-phenoxyphenyl)methylidene]-3-(4-methylphenyl)-1,2-oxazol-5-one (CID 576693) is 4-[(4-fluoro-3-phenoxyphenyl)methylidene]-3-(4-methylphenyl)-1,2-oxazol-5-one.
What is the SMILES notation for 4-[(4-fluoro-3-phenoxyphenyl)methylidene]-3-(4-methylphenyl)-1,2-oxazol-5-one?
The canonical SMILES for 4-[(4-fluoro-3-phenoxyphenyl)methylidene]-3-(4-methylphenyl)-1,2-oxazol-5-one is Cc1ccc(C2=NOC(=O)C2=Cc2ccc(F)c(Oc3ccccc3)c2)cc1.
What is the InChIKey of 4-[(4-fluoro-3-phenoxyphenyl)methylidene]-3-(4-methylphenyl)-1,2-oxazol-5-one?
The InChIKey is LJVDBXMYIRIPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNO3/c1-15-7-10-17(11-8-15)22-19(23(26)28-25-22)13-16-9-12-20(24)21(14-16)27-18-5-3-2-4-6-18/h2-14H,1H3.
What are the key properties of 4-[(4-fluoro-3-phenoxyphenyl)methylidene]-3-(4-methylphenyl)-1,2-oxazol-5-one?
4-[(4-fluoro-3-phenoxyphenyl)methylidene]-3-(4-methylphenyl)-1,2-oxazol-5-one has a molecular weight of 373.38 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-3-phenoxyphenyl)methylidene]-3-(4-methylphenyl)-1,2-oxazol-5-one is sourced from PubChem (CID 576693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).