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

C23H15BrFNO3 — CID 5068286

IUPAC2-(3-bromophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(Br)c2)=NC1=Cc1ccc(OCc2cccc(F)c2)cc1
InChIInChI=1S/C23H15BrFNO3/c24-18-5-2-4-17(13-18)22-26-21(23(27)29-22)12-15-7-9-20(10-8-15)28-14-16-3-1-6-19(25)11-16/h1-13H,14H2
InChIKeyPDTDEROFTVDFLV-UHFFFAOYSA-N
MW452.28 g/mol
LogP5.51
Rot. Bonds5

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

2-(3-bromophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 5068286) has the molecular formula C23H15BrFNO3 and a molecular weight of 452.28 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID5068286
Molecular FormulaC23H15BrFNO3
Molecular Weight452.28 g/mol
Exact Mass451.02
IUPAC Name2-(3-bromophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(Br)c2)=NC1=Cc1ccc(OCc2cccc(F)c2)cc1
InChIInChI=1S/C23H15BrFNO3/c24-18-5-2-4-17(13-18)22-26-21(23(27)29-22)12-15-7-9-20(10-8-15)28-14-16-3-1-6-19(25)11-16/h1-13H,14H2
InChIKeyPDTDEROFTVDFLV-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-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19665929
(4Z)-2-(3,4-dichlorophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672721
(4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671807
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19662365
(4Z)-2-(3-fluorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 17379354
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 3893187
4-[(4-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 740147
2-(3-fluorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3106121
4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2844347
(4Z)-2-(3-bromophenyl)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669758
(4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 19664161
(4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
CID 19662435

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(3-bromophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 5068286) is 2-(3-bromophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(3-bromophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(3-bromophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2cccc(Br)c2)=NC1=Cc1ccc(OCc2cccc(F)c2)cc1.
What is the InChIKey of 2-(3-bromophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is PDTDEROFTVDFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrFNO3/c24-18-5-2-4-17(13-18)22-26-21(23(27)29-22)12-15-7-9-20(10-8-15)28-14-16-3-1-6-19(25)11-16/h1-13H,14H2.
What are the key properties of 2-(3-bromophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?
2-(3-bromophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-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 2-(3-bromophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 5068286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).