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

C24H15F2NO5 — CID 2936072

IUPAC[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
SMILESCOc1cc(C=C2N=C(c3ccccc3F)OC2=O)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H15F2NO5/c1-30-21-13-14(6-11-20(21)31-23(28)15-7-9-16(25)10-8-15)12-19-24(29)32-22(27-19)17-4-2-3-5-18(17)26/h2-13H,1H3
InChIKeyAKDVAPPHMSKDEF-UHFFFAOYSA-N
MW435.38 g/mol
LogP4.54
Rot. Bonds5

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

[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate (PubChem CID 2936072) has the molecular formula C24H15F2NO5 and a molecular weight of 435.38 g/mol. Its IUPAC name is [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
PubChem CID2936072
Molecular FormulaC24H15F2NO5
Molecular Weight435.38 g/mol
Exact Mass435.09
IUPAC Name[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
SMILESCOc1cc(C=C2N=C(c3ccccc3F)OC2=O)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H15F2NO5/c1-30-21-13-14(6-11-20(21)31-23(28)15-7-9-16(25)10-8-15)12-19-24(29)32-22(27-19)17-4-2-3-5-18(17)26/h2-13H,1H3
InChIKeyAKDVAPPHMSKDEF-UHFFFAOYSA-N
XLogP4.54
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4543787
[2-ethoxy-4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate
CID 126212043
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 19664367
[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] benzoate
CID 2297395
[4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 126212634
[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 126011364
4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 2875047
[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 5183358
[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 126012478
(4E)-2-(2-fluorophenyl)-4-[(4-methoxy-3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937214
[4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate
CID 2933466
[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-tert-butylbenzoate
CID 126010034

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate?
The IUPAC name of [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate (CID 2936072) is [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate is COc1cc(C=C2N=C(c3ccccc3F)OC2=O)ccc1OC(=O)c1ccc(F)cc1.
What is the InChIKey of [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate?
The InChIKey is AKDVAPPHMSKDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F2NO5/c1-30-21-13-14(6-11-20(21)31-23(28)15-7-9-16(25)10-8-15)12-19-24(29)32-22(27-19)17-4-2-3-5-18(17)26/h2-13H,1H3.
What are the key properties of [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate?
[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate has a molecular weight of 435.38 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate is sourced from PubChem (CID 2936072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).