(4E)-4-[(3-bromophenyl)methylidene]-2-(3,4-difluorophenyl)-1H-imidazol-5-one

C16H9BrF2N2O — CID 136894651

IUPAC(4E)-4-[(3-bromophenyl)methylidene]-2-(3,4-difluorophenyl)-1H-imidazol-5-one
SMILESO=C1NC(c2ccc(F)c(F)c2)=N/C1=C/c1cccc(Br)c1
InChIInChI=1S/C16H9BrF2N2O/c17-11-3-1-2-9(6-11)7-14-16(22)21-15(20-14)10-4-5-12(18)13(19)8-10/h1-8H,(H,20,21,22)/b14-7+
InChIKeyTYSQBWBMGBABPH-VGOFMYFVSA-N
MW363.16 g/mol
LogP3.64
Rot. Bonds2

About (4E)-4-[(3-bromophenyl)methylidene]-2-(3,4-difluorophenyl)-1H-imidazol-5-one

(4E)-4-[(3-bromophenyl)methylidene]-2-(3,4-difluorophenyl)-1H-imidazol-5-one (PubChem CID 136894651) has the molecular formula C16H9BrF2N2O and a molecular weight of 363.16 g/mol. Its IUPAC name is (4E)-4-[(3-bromophenyl)methylidene]-2-(3,4-difluorophenyl)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-bromophenyl)methylidene]-2-(3,4-difluorophenyl)-1H-imidazol-5-one
PubChem CID136894651
Molecular FormulaC16H9BrF2N2O
Molecular Weight363.16 g/mol
Exact Mass361.99
IUPAC Name(4E)-4-[(3-bromophenyl)methylidene]-2-(3,4-difluorophenyl)-1H-imidazol-5-one
SMILESO=C1NC(c2ccc(F)c(F)c2)=N/C1=C/c1cccc(Br)c1
InChIInChI=1S/C16H9BrF2N2O/c17-11-3-1-2-9(6-11)7-14-16(22)21-15(20-14)10-4-5-12(18)13(19)8-10/h1-8H,(H,20,21,22)/b14-7+
InChIKeyTYSQBWBMGBABPH-VGOFMYFVSA-N
XLogP3.64
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.16
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1H-imidazol-5-one
CID 136894615
(4Z)-4-[(3-bromophenyl)methylidene]-2-(4-methylphenyl)-1H-imidazol-5-one
CID 135517616
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-difluorophenyl)-1H-imidazol-5-one
CID 136894445
2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-1H-imidazol-5-one
CID 135500373
(4E)-2-(4-chlorophenyl)-4-[(4-fluorophenyl)methylidene]-1H-imidazol-5-one
CID 136893629
(4E)-2-(3,4-difluorophenyl)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136895400
(4E)-4-[(3-bromophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one
CID 136894648
(4E)-4-[(3-bromophenyl)methylidene]-2-cyclohexyl-1H-imidazol-5-one
CID 136894603
4-[(4-chlorophenyl)methylidene]-2-(3-nitrophenyl)-1H-imidazol-5-one
CID 136665608
(4Z)-2-[4-(3-fluorophenyl)phenyl]-4-[(3-phenoxyphenyl)methylidene]-1H-imidazol-5-one
CID 176914429
(4Z)-4-[(4-bromophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one
CID 135699340
2-(3-chlorophenyl)-4-[(3-phenoxyphenyl)methylidene]-1H-imidazol-5-one
CID 176914434

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromophenyl)methylidene]-2-(3,4-difluorophenyl)-1H-imidazol-5-one?
The IUPAC name of (4E)-4-[(3-bromophenyl)methylidene]-2-(3,4-difluorophenyl)-1H-imidazol-5-one (CID 136894651) is (4E)-4-[(3-bromophenyl)methylidene]-2-(3,4-difluorophenyl)-1H-imidazol-5-one.
What is the SMILES notation for (4E)-4-[(3-bromophenyl)methylidene]-2-(3,4-difluorophenyl)-1H-imidazol-5-one?
The canonical SMILES for (4E)-4-[(3-bromophenyl)methylidene]-2-(3,4-difluorophenyl)-1H-imidazol-5-one is O=C1NC(c2ccc(F)c(F)c2)=N/C1=C/c1cccc(Br)c1.
What is the InChIKey of (4E)-4-[(3-bromophenyl)methylidene]-2-(3,4-difluorophenyl)-1H-imidazol-5-one?
The InChIKey is TYSQBWBMGBABPH-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H9BrF2N2O/c17-11-3-1-2-9(6-11)7-14-16(22)21-15(20-14)10-4-5-12(18)13(19)8-10/h1-8H,(H,20,21,22)/b14-7+.
What are the key properties of (4E)-4-[(3-bromophenyl)methylidene]-2-(3,4-difluorophenyl)-1H-imidazol-5-one?
(4E)-4-[(3-bromophenyl)methylidene]-2-(3,4-difluorophenyl)-1H-imidazol-5-one has a molecular weight of 363.16 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromophenyl)methylidene]-2-(3,4-difluorophenyl)-1H-imidazol-5-one is sourced from PubChem (CID 136894651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).