4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid

C21H18BrF2N2O6P — CID 69231249

IUPAC4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(C3CC3)c(=O)n2Cc2ccc(CP(=O)(OF)OF)c(Br)c2)cc1
InChIInChI=1S/C21H18BrF2N2O6P/c22-18-9-13(1-2-16(18)12-33(30,31-23)32-24)10-26-19(11-25(21(26)29)17-7-8-17)14-3-5-15(6-4-14)20(27)28/h1-6,9,11,17H,7-8,10,12H2,(H,27,28)
InChIKeyKVARUIGBDAUQMU-UHFFFAOYSA-N
MW543.26 g/mol
LogP5.66
Rot. Bonds9

About 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid

4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid (PubChem CID 69231249) has the molecular formula C21H18BrF2N2O6P and a molecular weight of 543.26 g/mol. Its IUPAC name is 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid
PubChem CID69231249
Molecular FormulaC21H18BrF2N2O6P
Molecular Weight543.26 g/mol
Exact Mass542.01
IUPAC Name4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(C3CC3)c(=O)n2Cc2ccc(CP(=O)(OF)OF)c(Br)c2)cc1
InChIInChI=1S/C21H18BrF2N2O6P/c22-18-9-13(1-2-16(18)12-33(30,31-23)32-24)10-26-19(11-25(21(26)29)17-7-8-17)14-3-5-15(6-4-14)20(27)28/h1-6,9,11,17H,7-8,10,12H2,(H,27,28)
InChIKeyKVARUIGBDAUQMU-UHFFFAOYSA-N
XLogP5.66
TPSA99.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.26
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid?
The IUPAC name of 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid (CID 69231249) is 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid?
The canonical SMILES for 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cn(C3CC3)c(=O)n2Cc2ccc(CP(=O)(OF)OF)c(Br)c2)cc1.
What is the InChIKey of 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid?
The InChIKey is KVARUIGBDAUQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF2N2O6P/c22-18-9-13(1-2-16(18)12-33(30,31-23)32-24)10-26-19(11-25(21(26)29)17-7-8-17)14-3-5-15(6-4-14)20(27)28/h1-6,9,11,17H,7-8,10,12H2,(H,27,28).
What are the key properties of 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid?
4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid has a molecular weight of 543.26 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid is sourced from PubChem (CID 69231249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).