(4Z)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one

C23H13Br3FNO3 — CID 19668945

IUPAC(4Z)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2F)=N/C1=C\c1cc(Br)c(OCc2ccccc2Br)c(Br)c1
InChIInChI=1S/C23H13Br3FNO3/c24-16-7-3-1-5-14(16)12-30-21-17(25)9-13(10-18(21)26)11-20-23(29)31-22(28-20)15-6-2-4-8-19(15)27/h1-11H,12H2/b20-11-
InChIKeyKONMGHPKFUWSRX-JAIQZWGSSA-N
MW610.07 g/mol
LogP7.04
Rot. Bonds5

About (4Z)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one

(4Z)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 19668945) has the molecular formula C23H13Br3FNO3 and a molecular weight of 610.07 g/mol. Its IUPAC name is (4Z)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
PubChem CID19668945
Molecular FormulaC23H13Br3FNO3
Molecular Weight610.07 g/mol
Exact Mass606.84
IUPAC Name(4Z)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2F)=N/C1=C\c1cc(Br)c(OCc2ccccc2Br)c(Br)c1
InChIInChI=1S/C23H13Br3FNO3/c24-16-7-3-1-5-14(16)12-30-21-17(25)9-13(10-18(21)26)11-20-23(29)31-22(28-20)15-6-2-4-8-19(15)27/h1-11H,12H2/b20-11-
InChIKeyKONMGHPKFUWSRX-JAIQZWGSSA-N
XLogP7.04
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.07
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-(2-chlorophenyl)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664178
(4Z)-4-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19669143
(4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19668985
(4Z)-4-[[2-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19669155
(4Z)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19664933
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19668861
(4Z)-4-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19668878
(4Z)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19668922
(4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one
CID 19669261
[2,6-dibromo-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19669024
(4Z)-4-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one
CID 19673689
(4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667981

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one (CID 19668945) is (4Z)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccccc2F)=N/C1=C\c1cc(Br)c(OCc2ccccc2Br)c(Br)c1.
What is the InChIKey of (4Z)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one?
The InChIKey is KONMGHPKFUWSRX-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H13Br3FNO3/c24-16-7-3-1-5-14(16)12-30-21-17(25)9-13(10-18(21)26)11-20-23(29)31-22(28-20)15-6-2-4-8-19(15)27/h1-11H,12H2/b20-11-.
What are the key properties of (4Z)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one?
(4Z)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 610.07 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19668945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).