4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one

C22H19FINO4 — CID 3121184

IUPAC4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
SMILESC=C(C)COc1c(I)cc(C=C2N=C(c3cccc(F)c3)OC2=O)cc1OCC
InChIInChI=1S/C22H19FINO4/c1-4-27-19-10-14(8-17(24)20(19)28-12-13(2)3)9-18-22(26)29-21(25-18)15-6-5-7-16(23)11-15/h5-11H,2,4,12H2,1,3H3
InChIKeyRZMKHYCNKXKRIV-UHFFFAOYSA-N
MW507.30 g/mol
LogP5.13
Rot. Bonds7

About 4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one

4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 3121184) has the molecular formula C22H19FINO4 and a molecular weight of 507.30 g/mol. Its IUPAC name is 4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
PubChem CID3121184
Molecular FormulaC22H19FINO4
Molecular Weight507.30 g/mol
Exact Mass507.03
IUPAC Name4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
SMILESC=C(C)COc1c(I)cc(C=C2N=C(c3cccc(F)c3)OC2=O)cc1OCC
InChIInChI=1S/C22H19FINO4/c1-4-27-19-10-14(8-17(24)20(19)28-12-13(2)3)9-18-22(26)29-21(25-18)15-6-5-7-16(23)11-15/h5-11H,2,4,12H2,1,3H3
InChIKeyRZMKHYCNKXKRIV-UHFFFAOYSA-N
XLogP5.13
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.30
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[[3,5-diiodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19665997
(4Z)-4-[[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19666078
(4Z)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663700
(4Z)-2-(2-chlorophenyl)-4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19664233
(4Z)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665442
(4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663811
ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19664666
(4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670774
methyl 2-[2-ethoxy-6-iodo-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19665689
[2-ethoxy-6-iodo-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
CID 5125330
2-(2-fluorophenyl)-4-[[3-iodo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 2875345
(4Z)-4-[[3,5-diiodo-4-[(2-iodophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19665986

Frequently Asked Questions

What is the IUPAC name of 4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one (CID 3121184) is 4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one is C=C(C)COc1c(I)cc(C=C2N=C(c3cccc(F)c3)OC2=O)cc1OCC.
What is the InChIKey of 4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The InChIKey is RZMKHYCNKXKRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FINO4/c1-4-27-19-10-14(8-17(24)20(19)28-12-13(2)3)9-18-22(26)29-21(25-18)15-6-5-7-16(23)11-15/h5-11H,2,4,12H2,1,3H3.
What are the key properties of 4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 507.30 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 3121184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).