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

C20H17BrFNO4 — CID 2199045

IUPAC(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
SMILESCCCOc1c(Br)cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc1OC
InChIInChI=1S/C20H17BrFNO4/c1-3-8-26-18-15(21)9-12(11-17(18)25-2)10-16-20(24)27-19(23-16)13-4-6-14(22)7-5-13/h4-7,9-11H,3,8H2,1-2H3/b16-10-
InChIKeyAZZXKDVXCFNXEL-YBEGLDIGSA-N
MW434.26 g/mol
LogP4.73
Rot. Bonds6

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

(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 2199045) has the molecular formula C20H17BrFNO4 and a molecular weight of 434.26 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
PubChem CID2199045
Molecular FormulaC20H17BrFNO4
Molecular Weight434.26 g/mol
Exact Mass433.03
IUPAC Name(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
SMILESCCCOc1c(Br)cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc1OC
InChIInChI=1S/C20H17BrFNO4/c1-3-8-26-18-15(21)9-12(11-17(18)25-2)10-16-20(24)27-19(23-16)13-4-6-14(22)7-5-13/h4-7,9-11H,3,8H2,1-2H3/b16-10-
InChIKeyAZZXKDVXCFNXEL-YBEGLDIGSA-N
XLogP4.73
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.26
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2875011
(4Z)-4-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662099
(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
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-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664455
(4Z)-4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-bromophenyl)-1,3-oxazol-5-one
CID 19669761
(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2191647
methyl 2-[2,6-dibromo-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19669908
4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 2875433
(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-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670633

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one (CID 2199045) is (4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one is CCCOc1c(Br)cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc1OC.
What is the InChIKey of (4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
The InChIKey is AZZXKDVXCFNXEL-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H17BrFNO4/c1-3-8-26-18-15(21)9-12(11-17(18)25-2)10-16-20(24)27-19(23-16)13-4-6-14(22)7-5-13/h4-7,9-11H,3,8H2,1-2H3/b16-10-.
What are the key properties of (4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 434.26 g/mol, XLogP of 4.73, 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-propoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2199045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).