(4E)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one

C19H15BrFNO5 — CID 92931425

IUPAC(4E)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1cc(C2=N/C(=C/c3ccc(F)c(Br)c3)C(=O)O2)cc(OC)c1OC
InChIInChI=1S/C19H15BrFNO5/c1-24-15-8-11(9-16(25-2)17(15)26-3)18-22-14(19(23)27-18)7-10-4-5-13(21)12(20)6-10/h4-9H,1-3H3/b14-7+
InChIKeyMLRDKXLFDLSGTL-VGOFMYFVSA-N
MW436.23 g/mol
LogP3.96
Rot. Bonds5

About (4E)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one

(4E)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one (PubChem CID 92931425) has the molecular formula C19H15BrFNO5 and a molecular weight of 436.23 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
PubChem CID92931425
Molecular FormulaC19H15BrFNO5
Molecular Weight436.23 g/mol
Exact Mass435.01
IUPAC Name(4E)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1cc(C2=N/C(=C/c3ccc(F)c(Br)c3)C(=O)O2)cc(OC)c1OC
InChIInChI=1S/C19H15BrFNO5/c1-24-15-8-11(9-16(25-2)17(15)26-3)18-22-14(19(23)27-18)7-10-4-5-13(21)12(20)6-10/h4-9H,1-3H3/b14-7+
InChIKeyMLRDKXLFDLSGTL-VGOFMYFVSA-N
XLogP3.96
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.23
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 3316421
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 6242887
(4E)-2-(3-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1274161
[4-[(E)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1241389
4-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 5218234
(4Z)-2-(2-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1270679
(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 9100648
(4E)-2-pyridin-4-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936738
(4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 1353728
(4Z)-4-[(4-ethyl-3-nitrophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 8023054
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 806042
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826486

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one (CID 92931425) is (4E)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one is COc1cc(C2=N/C(=C/c3ccc(F)c(Br)c3)C(=O)O2)cc(OC)c1OC.
What is the InChIKey of (4E)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is MLRDKXLFDLSGTL-VGOFMYFVSA-N. The full InChI is InChI=1S/C19H15BrFNO5/c1-24-15-8-11(9-16(25-2)17(15)26-3)18-22-14(19(23)27-18)7-10-4-5-13(21)12(20)6-10/h4-9H,1-3H3/b14-7+.
What are the key properties of (4E)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one?
(4E)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 436.23 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 92931425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).