2-[(4-bromophenyl)methyl]-4-(2,4-difluorophenyl)-1-(4-methyl-3-nitrophenyl)imidazole

C23H16BrF2N3O2 — CID 68584500

IUPAC2-[(4-bromophenyl)methyl]-4-(2,4-difluorophenyl)-1-(4-methyl-3-nitrophenyl)imidazole
SMILESCc1ccc(-n2cc(-c3ccc(F)cc3F)nc2Cc2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H16BrF2N3O2/c1-14-2-8-18(12-22(14)29(30)31)28-13-21(19-9-7-17(25)11-20(19)26)27-23(28)10-15-3-5-16(24)6-4-15/h2-9,11-13H,10H2,1H3
InChIKeyMOHQYMLHCXFEBT-UHFFFAOYSA-N
MW484.30 g/mol
LogP6.39
Rot. Bonds5

About 2-[(4-bromophenyl)methyl]-4-(2,4-difluorophenyl)-1-(4-methyl-3-nitrophenyl)imidazole

2-[(4-bromophenyl)methyl]-4-(2,4-difluorophenyl)-1-(4-methyl-3-nitrophenyl)imidazole (PubChem CID 68584500) has the molecular formula C23H16BrF2N3O2 and a molecular weight of 484.30 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-4-(2,4-difluorophenyl)-1-(4-methyl-3-nitrophenyl)imidazole.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-4-(2,4-difluorophenyl)-1-(4-methyl-3-nitrophenyl)imidazole
PubChem CID68584500
Molecular FormulaC23H16BrF2N3O2
Molecular Weight484.30 g/mol
Exact Mass483.04
IUPAC Name2-[(4-bromophenyl)methyl]-4-(2,4-difluorophenyl)-1-(4-methyl-3-nitrophenyl)imidazole
SMILESCc1ccc(-n2cc(-c3ccc(F)cc3F)nc2Cc2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H16BrF2N3O2/c1-14-2-8-18(12-22(14)29(30)31)28-13-21(19-9-7-17(25)11-20(19)26)27-23(28)10-15-3-5-16(24)6-4-15/h2-9,11-13H,10H2,1H3
InChIKeyMOHQYMLHCXFEBT-UHFFFAOYSA-N
XLogP6.39
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.30
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-4-(2,4-difluorophenyl)-1-(4-methyl-3-nitrophenyl)imidazole?
The IUPAC name of 2-[(4-bromophenyl)methyl]-4-(2,4-difluorophenyl)-1-(4-methyl-3-nitrophenyl)imidazole (CID 68584500) is 2-[(4-bromophenyl)methyl]-4-(2,4-difluorophenyl)-1-(4-methyl-3-nitrophenyl)imidazole.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-4-(2,4-difluorophenyl)-1-(4-methyl-3-nitrophenyl)imidazole?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-4-(2,4-difluorophenyl)-1-(4-methyl-3-nitrophenyl)imidazole is Cc1ccc(-n2cc(-c3ccc(F)cc3F)nc2Cc2ccc(Br)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-bromophenyl)methyl]-4-(2,4-difluorophenyl)-1-(4-methyl-3-nitrophenyl)imidazole?
The InChIKey is MOHQYMLHCXFEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrF2N3O2/c1-14-2-8-18(12-22(14)29(30)31)28-13-21(19-9-7-17(25)11-20(19)26)27-23(28)10-15-3-5-16(24)6-4-15/h2-9,11-13H,10H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-4-(2,4-difluorophenyl)-1-(4-methyl-3-nitrophenyl)imidazole?
2-[(4-bromophenyl)methyl]-4-(2,4-difluorophenyl)-1-(4-methyl-3-nitrophenyl)imidazole has a molecular weight of 484.30 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-4-(2,4-difluorophenyl)-1-(4-methyl-3-nitrophenyl)imidazole is sourced from PubChem (CID 68584500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).