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

C18H12FNO4 — CID 740152

IUPAC[4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2/N=C(c3ccccc3F)OC2=O)cc1
InChIInChI=1S/C18H12FNO4/c1-11(21)23-13-8-6-12(7-9-13)10-16-18(22)24-17(20-16)14-4-2-3-5-15(14)19/h2-10H,1H3/b16-10+
InChIKeyLWVYOWPAKKNJFM-MHWRWJLKSA-N
MW325.30 g/mol
LogP3.10
Rot. Bonds3

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

[4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (PubChem CID 740152) has the molecular formula C18H12FNO4 and a molecular weight of 325.30 g/mol. Its IUPAC name is [4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
PubChem CID740152
Molecular FormulaC18H12FNO4
Molecular Weight325.30 g/mol
Exact Mass325.08
IUPAC Name[4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2/N=C(c3ccccc3F)OC2=O)cc1
InChIInChI=1S/C18H12FNO4/c1-11(21)23-13-8-6-12(7-9-13)10-16-18(22)24-17(20-16)14-4-2-3-5-15(14)19/h2-10H,1H3/b16-10+
InChIKeyLWVYOWPAKKNJFM-MHWRWJLKSA-N
XLogP3.10
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 53.10
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

[4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate
CID 19669046
[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 3089569
2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3521639
(4Z)-2-(2-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6514653
2-(2-fluorophenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3276360
[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6383831
[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 3983661
[3-[(Z)-[2-(2,4-difluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 34086596
[3-[(E)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6513235
[4-[4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl] acetate
CID 1098990
[4-[[2-(3,4-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 4582721
[4-[(E)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1241389

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The IUPAC name of [4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (CID 740152) is [4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C2/N=C(c3ccccc3F)OC2=O)cc1.
What is the InChIKey of [4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The InChIKey is LWVYOWPAKKNJFM-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H12FNO4/c1-11(21)23-13-8-6-12(7-9-13)10-16-18(22)24-17(20-16)14-4-2-3-5-15(14)19/h2-10H,1H3/b16-10+.
What are the key properties of [4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
[4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate has a molecular weight of 325.30 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 740152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).