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

C23H15BrFNO3 — CID 19665929

IUPAC(4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(F)c2)=N/C1=C\c1ccc(OCc2cccc(Br)c2)cc1
InChIInChI=1S/C23H15BrFNO3/c24-18-5-1-3-16(11-18)14-28-20-9-7-15(8-10-20)12-21-23(27)29-22(26-21)17-4-2-6-19(25)13-17/h1-13H,14H2/b21-12-
InChIKeyUWSFLVMNVZGJIN-MTJSOVHGSA-N
MW452.28 g/mol
LogP5.51
Rot. Bonds5

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

(4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 19665929) has the molecular formula C23H15BrFNO3 and a molecular weight of 452.28 g/mol. Its IUPAC name is (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
PubChem CID19665929
Molecular FormulaC23H15BrFNO3
Molecular Weight452.28 g/mol
Exact Mass451.02
IUPAC Name(4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(F)c2)=N/C1=C\c1ccc(OCc2cccc(Br)c2)cc1
InChIInChI=1S/C23H15BrFNO3/c24-18-5-1-3-16(11-18)14-28-20-9-7-15(8-10-20)12-21-23(27)29-22(26-21)17-4-2-6-19(25)13-17/h1-13H,14H2/b21-12-
InChIKeyUWSFLVMNVZGJIN-MTJSOVHGSA-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

2-(3-bromophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 5068286
(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-(3-fluorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 17379354
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)-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
(4E)-2-(3-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6046867
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 3893187
2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3905340

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one (CID 19665929) is (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one is O=C1OC(c2cccc(F)c2)=N/C1=C\c1ccc(OCc2cccc(Br)c2)cc1.
What is the InChIKey of (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The InChIKey is UWSFLVMNVZGJIN-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H15BrFNO3/c24-18-5-1-3-16(11-18)14-28-20-9-7-15(8-10-20)12-21-23(27)29-22(26-21)17-4-2-6-19(25)13-17/h1-13H,14H2/b21-12-.
What are the key properties of (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
(4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(3-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 (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19665929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).