4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid

C18H14BrF2N2O6P — CID 69231185

IUPAC4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c[nH]c(=O)n2Cc2ccc(CP(=O)(OF)OF)c(Br)c2)cc1
InChIInChI=1S/C18H14BrF2N2O6P/c19-15-7-11(1-2-14(15)10-30(27,28-20)29-21)9-23-16(8-22-18(23)26)12-3-5-13(6-4-12)17(24)25/h1-8H,9-10H2,(H,22,26)(H,24,25)
InChIKeyXFJMSKFKMFZEQJ-UHFFFAOYSA-N
MW503.19 g/mol
LogP4.85
Rot. Bonds8

About 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid

4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid (PubChem CID 69231185) has the molecular formula C18H14BrF2N2O6P and a molecular weight of 503.19 g/mol. Its IUPAC name is 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid
PubChem CID69231185
Molecular FormulaC18H14BrF2N2O6P
Molecular Weight503.19 g/mol
Exact Mass501.97
IUPAC Name4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c[nH]c(=O)n2Cc2ccc(CP(=O)(OF)OF)c(Br)c2)cc1
InChIInChI=1S/C18H14BrF2N2O6P/c19-15-7-11(1-2-14(15)10-30(27,28-20)29-21)9-23-16(8-22-18(23)26)12-3-5-13(6-4-12)17(24)25/h1-8H,9-10H2,(H,22,26)(H,24,25)
InChIKeyXFJMSKFKMFZEQJ-UHFFFAOYSA-N
XLogP4.85
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.19
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-2-oxo-1H-imidazol-4-yl]benzoic acid?
The IUPAC name of 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid (CID 69231185) is 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid?
The canonical SMILES for 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2c[nH]c(=O)n2Cc2ccc(CP(=O)(OF)OF)c(Br)c2)cc1.
What is the InChIKey of 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid?
The InChIKey is XFJMSKFKMFZEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF2N2O6P/c19-15-7-11(1-2-14(15)10-30(27,28-20)29-21)9-23-16(8-22-18(23)26)12-3-5-13(6-4-12)17(24)25/h1-8H,9-10H2,(H,22,26)(H,24,25).
What are the key properties of 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid?
4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid has a molecular weight of 503.19 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid is sourced from PubChem (CID 69231185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).