4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one

C23H15BrFNO3 — CID 3893187

IUPAC4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(F)cc2)=NC1=Cc1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H15BrFNO3/c24-18-7-1-16(2-8-18)14-28-20-11-3-15(4-12-20)13-21-23(27)29-22(26-21)17-5-9-19(25)10-6-17/h1-13H,14H2
InChIKeyRSXLIGNXNMNJIJ-UHFFFAOYSA-N
MW452.28 g/mol
LogP5.51
Rot. Bonds5

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

4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 3893187) has the molecular formula C23H15BrFNO3 and a molecular weight of 452.28 g/mol. Its IUPAC name is 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
PubChem CID3893187
Molecular FormulaC23H15BrFNO3
Molecular Weight452.28 g/mol
Exact Mass451.02
IUPAC Name4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(F)cc2)=NC1=Cc1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H15BrFNO3/c24-18-7-1-16(2-8-18)14-28-20-11-3-15(4-12-20)13-21-23(27)29-22(26-21)17-5-9-19(25)10-6-17/h1-13H,14H2
InChIKeyRSXLIGNXNMNJIJ-UHFFFAOYSA-N
XLogP5.51
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.28
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 126015286
2-(4-fluorophenyl)-4-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 2875397
(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665278
2-(4-bromophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3451886
(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667950
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2191650
(4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19665929
2-(3-bromophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 5068286
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665456
(4Z)-2-(4-nitrophenyl)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19665059
(4Z)-2-(4-iodophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5285822
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667405

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one (CID 3893187) is 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccc(F)cc2)=NC1=Cc1ccc(OCc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
The InChIKey is RSXLIGNXNMNJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrFNO3/c24-18-7-1-16(2-8-18)14-28-20-11-3-15(4-12-20)13-21-23(27)29-22(26-21)17-5-9-19(25)10-6-17/h1-13H,14H2.
What are the key properties of 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 452.28 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 3893187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).