[3-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate

C23H13BrFNO4 — CID 2290534

IUPAC[3-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
SMILESO=C1OC(c2ccc(Br)cc2)=N/C1=C/c1cccc(OC(=O)c2ccccc2F)c1
InChIInChI=1S/C23H13BrFNO4/c24-16-10-8-15(9-11-16)21-26-20(23(28)30-21)13-14-4-3-5-17(12-14)29-22(27)18-6-1-2-7-19(18)25/h1-13H/b20-13+
InChIKeyHXLWFKYJTOSJEV-DEDYPNTBSA-N
MW466.26 g/mol
LogP5.15
Rot. Bonds4

About [3-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate

[3-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate (PubChem CID 2290534) has the molecular formula C23H13BrFNO4 and a molecular weight of 466.26 g/mol. Its IUPAC name is [3-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[3-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
PubChem CID2290534
Molecular FormulaC23H13BrFNO4
Molecular Weight466.26 g/mol
Exact Mass465.00
IUPAC Name[3-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
SMILESO=C1OC(c2ccc(Br)cc2)=N/C1=C/c1cccc(OC(=O)c2ccccc2F)c1
InChIInChI=1S/C23H13BrFNO4/c24-16-10-8-15(9-11-16)21-26-20(23(28)30-21)13-14-4-3-5-17(12-14)29-22(27)18-6-1-2-7-19(18)25/h1-13H/b20-13+
InChIKeyHXLWFKYJTOSJEV-DEDYPNTBSA-N
XLogP5.15
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.26
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
CID 2290535
[3-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
CID 2288697
[3-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
CID 2915550
2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3989988
[2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
CID 126015752
[4-[[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 2-methoxybenzoate
CID 3930547
[4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 2931630
(4Z)-4-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 6013554
2-(3-bromophenyl)-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5041455
(4Z)-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2258676
[4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate
CID 2933466
(4Z)-4-[(3-bromophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 6060188

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate?
The IUPAC name of [3-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate (CID 2290534) is [3-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [3-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [3-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate is O=C1OC(c2ccc(Br)cc2)=N/C1=C/c1cccc(OC(=O)c2ccccc2F)c1.
What is the InChIKey of [3-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate?
The InChIKey is HXLWFKYJTOSJEV-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H13BrFNO4/c24-16-10-8-15(9-11-16)21-26-20(23(28)30-21)13-14-4-3-5-17(12-14)29-22(27)18-6-1-2-7-19(18)25/h1-13H/b20-13+.
What are the key properties of [3-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate?
[3-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate has a molecular weight of 466.26 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 2290534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).