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

C18H12FNO4 — CID 2876580

IUPACmethyl 4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2N=C(c3ccc(F)cc3)OC2=O)cc1
InChIInChI=1S/C18H12FNO4/c1-23-17(21)13-4-2-11(3-5-13)10-15-18(22)24-16(20-15)12-6-8-14(19)9-7-12/h2-10H,1H3
InChIKeyVRBPKKJIKDIQST-UHFFFAOYSA-N
MW325.30 g/mol
LogP2.96
Rot. Bonds3

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

methyl 4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate (PubChem CID 2876580) has the molecular formula C18H12FNO4 and a molecular weight of 325.30 g/mol. Its IUPAC name is methyl 4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
PubChem CID2876580
Molecular FormulaC18H12FNO4
Molecular Weight325.30 g/mol
Exact Mass325.08
IUPAC Namemethyl 4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2N=C(c3ccc(F)cc3)OC2=O)cc1
InChIInChI=1S/C18H12FNO4/c1-23-17(21)13-4-2-11(3-5-13)10-15-18(22)24-16(20-15)12-6-8-14(19)9-7-12/h2-10H,1H3
InChIKeyVRBPKKJIKDIQST-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[(Z)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 1098818
[4-[(Z)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate
CID 2257911
[4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 2931630
[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 19669950
(4Z)-2-(4-fluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 806078
[4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate
CID 126203920
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 806042
(4Z)-2-(3,5-dimethoxyphenyl)-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 9313429
[2-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate
CID 3859759
[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate
CID 2184509
(4Z)-4-[(4-fluorophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
CID 164940410
methyl 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate
CID 1098812

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate (CID 2876580) is methyl 4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate is COC(=O)c1ccc(C=C2N=C(c3ccc(F)cc3)OC2=O)cc1.
What is the InChIKey of methyl 4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
The InChIKey is VRBPKKJIKDIQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FNO4/c1-23-17(21)13-4-2-11(3-5-13)10-15-18(22)24-16(20-15)12-6-8-14(19)9-7-12/h2-10H,1H3.
What are the key properties of methyl 4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
methyl 4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate has a molecular weight of 325.30 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate is sourced from PubChem (CID 2876580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).