(4E)-4-[(4-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one

C18H11BrN2O4 — CID 6989887

IUPAC(4E)-4-[(4-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
SMILESO=C1OC(/C=C/c2ccc([N+](=O)[O-])cc2)=N/C1=C/c1ccc(Br)cc1
InChIInChI=1S/C18H11BrN2O4/c19-14-6-1-13(2-7-14)11-16-18(22)25-17(20-16)10-5-12-3-8-15(9-4-12)21(23)24/h1-11H/b10-5+,16-11+
InChIKeyCHCMKDYQLLHHLD-JLLAUFTHSA-N
MW399.20 g/mol
LogP4.37
Rot. Bonds4

About (4E)-4-[(4-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one

(4E)-4-[(4-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one (PubChem CID 6989887) has the molecular formula C18H11BrN2O4 and a molecular weight of 399.20 g/mol. Its IUPAC name is (4E)-4-[(4-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
PubChem CID6989887
Molecular FormulaC18H11BrN2O4
Molecular Weight399.20 g/mol
Exact Mass397.99
IUPAC Name(4E)-4-[(4-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
SMILESO=C1OC(/C=C/c2ccc([N+](=O)[O-])cc2)=N/C1=C/c1ccc(Br)cc1
InChIInChI=1S/C18H11BrN2O4/c19-14-6-1-13(2-7-14)11-16-18(22)25-17(20-16)10-5-12-3-8-15(9-4-12)21(23)24/h1-11H/b10-5+,16-11+
InChIKeyCHCMKDYQLLHHLD-JLLAUFTHSA-N
XLogP4.37
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.20
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-benzylidene-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3377433
2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 155277900
4-benzylidene-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3421828
(4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5388015
(4E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 6534113
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 46368681
4-[(3-chlorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3689104
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 7297011
4-[(4-bromophenyl)methylidene]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 6990000
(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6072081
(4Z)-4-[(4-methylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6143864
4-benzylidene-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
CID 5056373

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(4-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one (CID 6989887) is (4E)-4-[(4-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(4-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(4-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one is O=C1OC(/C=C/c2ccc([N+](=O)[O-])cc2)=N/C1=C/c1ccc(Br)cc1.
What is the InChIKey of (4E)-4-[(4-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one?
The InChIKey is CHCMKDYQLLHHLD-JLLAUFTHSA-N. The full InChI is InChI=1S/C18H11BrN2O4/c19-14-6-1-13(2-7-14)11-16-18(22)25-17(20-16)10-5-12-3-8-15(9-4-12)21(23)24/h1-11H/b10-5+,16-11+.
What are the key properties of (4E)-4-[(4-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one?
(4E)-4-[(4-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one has a molecular weight of 399.20 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one is sourced from PubChem (CID 6989887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).