(4E)-2-benzyl-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one

C18H14FNO3 — CID 108937318

IUPAC(4E)-2-benzyl-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(F)cc1/C=C1/N=C(Cc2ccccc2)OC1=O
InChIInChI=1S/C18H14FNO3/c1-22-16-8-7-14(19)10-13(16)11-15-18(21)23-17(20-15)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3/b15-11+
InChIKeyVOMLAAJLINZLHR-RVDMUPIBSA-N
MW311.31 g/mol
LogP3.37
Rot. Bonds4

About (4E)-2-benzyl-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one

(4E)-2-benzyl-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 108937318) has the molecular formula C18H14FNO3 and a molecular weight of 311.31 g/mol. Its IUPAC name is (4E)-2-benzyl-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-benzyl-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID108937318
Molecular FormulaC18H14FNO3
Molecular Weight311.31 g/mol
Exact Mass311.10
IUPAC Name(4E)-2-benzyl-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(F)cc1/C=C1/N=C(Cc2ccccc2)OC1=O
InChIInChI=1S/C18H14FNO3/c1-22-16-8-7-14(19)10-13(16)11-15-18(21)23-17(20-15)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3/b15-11+
InChIKeyVOMLAAJLINZLHR-RVDMUPIBSA-N
XLogP3.37
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-one
CID 108937321
(4Z)-2-[(4-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936881
(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108936708
(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108937130
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108937570
(4E)-2-[(4-chlorophenyl)methyl]-4-[(5-ethyl-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937658
(4E)-4-[(5-ethyl-2-methoxyphenyl)methylidene]-2-[2-(3-fluorophenyl)ethyl]-1,3-oxazol-5-one
CID 108937664
(4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936289
(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-pyridin-3-yl-1,3-oxazol-5-one
CID 108937298
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936692
(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 108935792
(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937736

Frequently Asked Questions

What is the IUPAC name of (4E)-2-benzyl-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-benzyl-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 108937318) is (4E)-2-benzyl-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-benzyl-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-benzyl-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1ccc(F)cc1/C=C1/N=C(Cc2ccccc2)OC1=O.
What is the InChIKey of (4E)-2-benzyl-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is VOMLAAJLINZLHR-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H14FNO3/c1-22-16-8-7-14(19)10-13(16)11-15-18(21)23-17(20-15)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3/b15-11+.
What are the key properties of (4E)-2-benzyl-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-benzyl-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 311.31 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-benzyl-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 108937318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).