(4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one

C16H8BrCl2NO2 — CID 2180588

IUPAC(4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Br)cc2)=N/C1=C\c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H8BrCl2NO2/c17-11-4-1-9(2-5-11)15-20-14(16(21)22-15)7-10-3-6-12(18)8-13(10)19/h1-8H/b14-7-
InChIKeyRGZCWBZYJBWWQT-AUWJEWJLSA-N
MW397.06 g/mol
LogP5.10
Rot. Bonds2

About (4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 2180588) has the molecular formula C16H8BrCl2NO2 and a molecular weight of 397.06 g/mol. Its IUPAC name is (4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID2180588
Molecular FormulaC16H8BrCl2NO2
Molecular Weight397.06 g/mol
Exact Mass394.91
IUPAC Name(4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Br)cc2)=N/C1=C\c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H8BrCl2NO2/c17-11-4-1-9(2-5-11)15-20-14(16(21)22-15)7-10-3-6-12(18)8-13(10)19/h1-8H/b14-7-
InChIKeyRGZCWBZYJBWWQT-AUWJEWJLSA-N
XLogP5.10
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.06
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,4-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 4528052
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 5408622
2-(4-bromophenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
CID 1110841
(4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 6174976
2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 4042556
(4Z)-2-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-1,3-oxazol-5-one
CID 1103706
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 5411455
4-[(2,4-dichlorophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 746827
2-(4-bromophenyl)-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 4114586
(4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2302615
2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 5185948
4-[(4-bromo-2-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 833873

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one (CID 2180588) is (4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(Br)cc2)=N/C1=C\c1ccc(Cl)cc1Cl.
What is the InChIKey of (4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is RGZCWBZYJBWWQT-AUWJEWJLSA-N. The full InChI is InChI=1S/C16H8BrCl2NO2/c17-11-4-1-9(2-5-11)15-20-14(16(21)22-15)7-10-3-6-12(18)8-13(10)19/h1-8H/b14-7-.
What are the key properties of (4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 397.06 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2180588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).