(4E)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one

C16H9Br2NO3 — CID 94849006

IUPAC(4E)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=N/C1=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C16H9Br2NO3/c17-11-6-9(7-12(18)14(11)20)8-13-16(21)22-15(19-13)10-4-2-1-3-5-10/h1-8,20H/b13-8+
InChIKeyZTGCZIZDLOXSJB-MDWZMJQESA-N
MW423.06 g/mol
LogP4.26
Rot. Bonds2

About (4E)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one

(4E)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 94849006) has the molecular formula C16H9Br2NO3 and a molecular weight of 423.06 g/mol. Its IUPAC name is (4E)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID94849006
Molecular FormulaC16H9Br2NO3
Molecular Weight423.06 g/mol
Exact Mass420.89
IUPAC Name(4E)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=N/C1=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C16H9Br2NO3/c17-11-6-9(7-12(18)14(11)20)8-13-16(21)22-15(19-13)10-4-2-1-3-5-10/h1-8,20H/b13-8+
InChIKeyZTGCZIZDLOXSJB-MDWZMJQESA-N
XLogP4.26
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.06
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665336
(4E)-2-phenyl-4-[(4-phenylphenyl)methylidene]-1,3-oxazol-5-one
CID 690059
(4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665661
(4E)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 993841
[2,6-dibromo-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
CID 19663928
4-[(4-bromo-2-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 833873
(4Z)-4-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663714
(4E)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6531065
(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663866
4-[(4-aminophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 71414757
4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2875011
(4Z)-4-[(4,5-dibromofuran-2-yl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665384

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one (CID 94849006) is (4E)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one is O=C1OC(c2ccccc2)=N/C1=C/c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (4E)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is ZTGCZIZDLOXSJB-MDWZMJQESA-N. The full InChI is InChI=1S/C16H9Br2NO3/c17-11-6-9(7-12(18)14(11)20)8-13-16(21)22-15(19-13)10-4-2-1-3-5-10/h1-8,20H/b13-8+.
What are the key properties of (4E)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
(4E)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 423.06 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 94849006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).