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

C23H13F2NO4 — CID 2915550

IUPAC[3-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
SMILESO=C1OC(c2ccc(F)cc2)=NC1=Cc1cccc(OC(=O)c2ccccc2F)c1
InChIInChI=1S/C23H13F2NO4/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
InChIKeyWYKHTEPQDBJSLB-UHFFFAOYSA-N
MW405.36 g/mol
LogP4.53
Rot. Bonds4

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

[3-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate (PubChem CID 2915550) has the molecular formula C23H13F2NO4 and a molecular weight of 405.36 g/mol. Its IUPAC name is [3-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[3-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
PubChem CID2915550
Molecular FormulaC23H13F2NO4
Molecular Weight405.36 g/mol
Exact Mass405.08
IUPAC Name[3-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
SMILESO=C1OC(c2ccc(F)cc2)=NC1=Cc1cccc(OC(=O)c2ccccc2F)c1
InChIInChI=1S/C23H13F2NO4/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
InChIKeyWYKHTEPQDBJSLB-UHFFFAOYSA-N
XLogP4.53
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 54.53
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-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
CID 2288697
[3-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
CID 2290535
[3-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
CID 2290534
[4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 2931630
[4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate
CID 2933466
[2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
CID 126015752
2-(4-fluorophenyl)-4-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 2875397
(4Z)-4-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663680
[2-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methoxybenzoate
CID 3972924
[3-[(Z)-[2-(2,4-difluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 34086596
[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 19669950
[4-[(Z)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate
CID 2257911

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate?
The IUPAC name of [3-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate (CID 2915550) is [3-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [3-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [3-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate is O=C1OC(c2ccc(F)cc2)=NC1=Cc1cccc(OC(=O)c2ccccc2F)c1.
What is the InChIKey of [3-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate?
The InChIKey is WYKHTEPQDBJSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F2NO4/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.
What are the key properties of [3-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate?
[3-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate has a molecular weight of 405.36 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 2915550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).