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

C20H16FNO4 — CID 19669046

IUPAC[4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(/C=C2\N=C(c3ccccc3F)OC2=O)cc1
InChIInChI=1S/C20H16FNO4/c1-12(2)19(23)25-14-9-7-13(8-10-14)11-17-20(24)26-18(22-17)15-5-3-4-6-16(15)21/h3-12H,1-2H3/b17-11-
InChIKeyQLKMYKFOWMAFLA-BOPFTXTBSA-N
MW353.35 g/mol
LogP3.73
Rot. Bonds4

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

[4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate (PubChem CID 19669046) has the molecular formula C20H16FNO4 and a molecular weight of 353.35 g/mol. Its IUPAC name is [4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate
PubChem CID19669046
Molecular FormulaC20H16FNO4
Molecular Weight353.35 g/mol
Exact Mass353.11
IUPAC Name[4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(/C=C2\N=C(c3ccccc3F)OC2=O)cc1
InChIInChI=1S/C20H16FNO4/c1-12(2)19(23)25-14-9-7-13(8-10-14)11-17-20(24)26-18(22-17)15-5-3-4-6-16(15)21/h3-12H,1-2H3/b17-11-
InChIKeyQLKMYKFOWMAFLA-BOPFTXTBSA-N
XLogP3.73
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.73
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-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 740152
[4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate
CID 19663488
[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-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 19668176
[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4543787
(4E)-2-(2-fluorophenyl)-4-[(4-methoxy-3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937214
(4Z)-2-(2-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1270679
(4E)-2-(2-chlorophenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 34852441
[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19669242

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate?
The IUPAC name of [4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate (CID 19669046) is [4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate?
The canonical SMILES for [4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1ccc(/C=C2\N=C(c3ccccc3F)OC2=O)cc1.
What is the InChIKey of [4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate?
The InChIKey is QLKMYKFOWMAFLA-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H16FNO4/c1-12(2)19(23)25-14-9-7-13(8-10-14)11-17-20(24)26-18(22-17)15-5-3-4-6-16(15)21/h3-12H,1-2H3/b17-11-.
What are the key properties of [4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate?
[4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate has a molecular weight of 353.35 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 19669046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).