(4E)-4-[[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one

C21H17BrFNO4 — CID 1110110

IUPAC(4E)-4-[[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
SMILESC=C(C)COc1c(Br)cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc1OC
InChIInChI=1S/C21H17BrFNO4/c1-12(2)11-27-19-16(22)8-13(10-18(19)26-3)9-17-21(25)28-20(24-17)14-4-6-15(23)7-5-14/h4-10H,1,11H2,2-3H3/b17-9+
InChIKeyWIPJLCRTDSPICK-RQZCQDPDSA-N
MW446.27 g/mol
LogP4.90
Rot. Bonds6

About (4E)-4-[[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one

(4E)-4-[[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 1110110) has the molecular formula C21H17BrFNO4 and a molecular weight of 446.27 g/mol. Its IUPAC name is (4E)-4-[[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
PubChem CID1110110
Molecular FormulaC21H17BrFNO4
Molecular Weight446.27 g/mol
Exact Mass445.03
IUPAC Name(4E)-4-[[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
SMILESC=C(C)COc1c(Br)cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc1OC
InChIInChI=1S/C21H17BrFNO4/c1-12(2)11-27-19-16(22)8-13(10-18(19)26-3)9-17-21(25)28-20(24-17)14-4-6-15(23)7-5-14/h4-10H,1,11H2,2-3H3/b17-9+
InChIKeyWIPJLCRTDSPICK-RQZCQDPDSA-N
XLogP4.90
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.27
LogP ≤ 54.90
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

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
(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2199045
methyl 2-[2,6-dibromo-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19669908
(4Z)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662047
N-[4-[(4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666492
(4Z)-4-[[3,5-dibromo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19665053
(4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664455
(4Z)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19665821
(4Z)-4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-bromophenyl)-1,3-oxazol-5-one
CID 19669761
(4Z)-4-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 979146
(4Z)-4-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662099

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one (CID 1110110) is (4E)-4-[[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one is C=C(C)COc1c(Br)cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc1OC.
What is the InChIKey of (4E)-4-[[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
The InChIKey is WIPJLCRTDSPICK-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H17BrFNO4/c1-12(2)11-27-19-16(22)8-13(10-18(19)26-3)9-17-21(25)28-20(24-17)14-4-6-15(23)7-5-14/h4-10H,1,11H2,2-3H3/b17-9+.
What are the key properties of (4E)-4-[[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
(4E)-4-[[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 446.27 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 1110110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).