(4Z)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one

C20H15BrFNO4 — CID 19665821

IUPAC(4Z)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
SMILESC=CCOc1c(Br)cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc1OC
InChIInChI=1S/C20H15BrFNO4/c1-3-7-26-18-15(21)8-12(10-17(18)25-2)9-16-20(24)27-19(23-16)13-5-4-6-14(22)11-13/h3-6,8-11H,1,7H2,2H3/b16-9-
InChIKeyWQTTYGLDHDIBNW-SXGWCWSVSA-N
MW432.25 g/mol
LogP4.51
Rot. Bonds6

About (4Z)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one

(4Z)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 19665821) has the molecular formula C20H15BrFNO4 and a molecular weight of 432.25 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
PubChem CID19665821
Molecular FormulaC20H15BrFNO4
Molecular Weight432.25 g/mol
Exact Mass431.02
IUPAC Name(4Z)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
SMILESC=CCOc1c(Br)cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc1OC
InChIInChI=1S/C20H15BrFNO4/c1-3-7-26-18-15(21)8-12(10-17(18)25-2)9-16-20(24)27-19(23-16)13-5-4-6-14(22)11-13/h3-6,8-11H,1,7H2,2H3/b16-9-
InChIKeyWQTTYGLDHDIBNW-SXGWCWSVSA-N
XLogP4.51
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.25
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19665843
(4E)-2-(3-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1274161
(4Z)-2-(3-fluorophenyl)-4-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19666154
(4Z)-4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-bromophenyl)-1,3-oxazol-5-one
CID 19669761
(4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2203969
(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2199045
4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875211
(4E)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2199388
(4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665336
4-[[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2875501
(4Z)-4-[[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 1110111
(4E)-4-[[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 1110110

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one (CID 19665821) is (4Z)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one is C=CCOc1c(Br)cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc1OC.
What is the InChIKey of (4Z)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The InChIKey is WQTTYGLDHDIBNW-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H15BrFNO4/c1-3-7-26-18-15(21)8-12(10-17(18)25-2)9-16-20(24)27-19(23-16)13-5-4-6-14(22)11-13/h3-6,8-11H,1,7H2,2H3/b16-9-.
What are the key properties of (4Z)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 432.25 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19665821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).