4-[1-benzyl-3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid

C25H20BrF2N2O6P — CID 11541656

IUPAC4-[1-benzyl-3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(Cc3ccccc3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C25H20BrF2N2O6P/c26-21-12-17(6-11-20(21)25(27,28)37(34,35)36)14-30-22(18-7-9-19(10-8-18)23(31)32)15-29(24(30)33)13-16-4-2-1-3-5-16/h1-12,15H,13-14H2,(H,31,32)(H2,34,35,36)
InChIKeyXNZGACCEEFRAJE-UHFFFAOYSA-N
MW593.32 g/mol
LogP5.10
Rot. Bonds8

About 4-[1-benzyl-3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid

4-[1-benzyl-3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid (PubChem CID 11541656) has the molecular formula C25H20BrF2N2O6P and a molecular weight of 593.32 g/mol. Its IUPAC name is 4-[1-benzyl-3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-benzyl-3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid
PubChem CID11541656
Molecular FormulaC25H20BrF2N2O6P
Molecular Weight593.32 g/mol
Exact Mass592.02
IUPAC Name4-[1-benzyl-3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(Cc3ccccc3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C25H20BrF2N2O6P/c26-21-12-17(6-11-20(21)25(27,28)37(34,35)36)14-30-22(18-7-9-19(10-8-18)23(31)32)15-29(24(30)33)13-16-4-2-1-3-5-16/h1-12,15H,13-14H2,(H,31,32)(H2,34,35,36)
InChIKeyXNZGACCEEFRAJE-UHFFFAOYSA-N
XLogP5.10
TPSA121.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.32
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[2-Bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11497433
4-[3-[[3-Bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1-phenylimidazol-4-yl]benzoic acid
CID 11505179
({4-[3-Benzyl-5-(4-carbamoyl-phenyl)-2-oxo-2,3-dihydro-imidazol-1-ylmethyl]-2-bromo-phenyl}-difluoro-methyl)-phosphonic acid
CID 11512692
[[2-Bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-5-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11527304
[[2-Bromo-4-[[5-(4-methoxycarbonylphenyl)-2-oxo-3-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11527398
4-[3-[[3-Bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid
CID 11548405
[[2-Bromo-4-[[5-(4-methoxycarbonylphenyl)-2-oxo-3-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11548859
4-{1-Benzyl-3-[3-bromo-4-(difluoro-phosphono-methyl)-benzyl]-2-oxo-2,3-dihydro-1H-imidazol-4-yl}-benzoic acid ethyl ester
CID 11556336
3-[3-Bromo-4-(difluoro-phosphono-methyl)-benzyl]-4-(4-methoxycarbonylphenyl)-2-oxo-2,3-dihydro-imidazole-1-carboxylic acid ethyl ester
CID 11577897
4-{3-[3-Bromo-4-(difluoro-phosphono-methyl)-benzyl]-2-oxo-2,3-dihydro-1H-imidazol-4-yl}-benzoic acid
CID 11591478
3-[3-[[3-Bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid
CID 11599161
4-{3-[3-Bromo-4-(difluoro-phosphono-methyl)-benzyl]-2-oxo-2,3-dihydro-1h-imidazol-4-yl}-benzoic acid methyl ester
CID 11620548

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-benzyl-3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid (CID 11541656) is 4-[1-benzyl-3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-benzyl-3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-benzyl-3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cn(Cc3ccccc3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1.
What is the InChIKey of 4-[1-benzyl-3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid?
The InChIKey is XNZGACCEEFRAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrF2N2O6P/c26-21-12-17(6-11-20(21)25(27,28)37(34,35)36)14-30-22(18-7-9-19(10-8-18)23(31)32)15-29(24(30)33)13-16-4-2-1-3-5-16/h1-12,15H,13-14H2,(H,31,32)(H2,34,35,36).
What are the key properties of 4-[1-benzyl-3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid?
4-[1-benzyl-3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid has a molecular weight of 593.32 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid is sourced from PubChem (CID 11541656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).