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

C21H18BrF2N2O6P — CID 11548405

IUPAC4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(C3CC3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C21H18BrF2N2O6P/c22-17-9-12(1-8-16(17)21(23,24)33(30,31)32)10-26-18(11-25(20(26)29)15-6-7-15)13-2-4-14(5-3-13)19(27)28/h1-5,8-9,11,15H,6-7,10H2,(H,27,28)(H2,30,31,32)
InChIKeyFOSFZUXOXWRBDI-UHFFFAOYSA-N
MW543.26 g/mol
LogP4.39
Rot. Bonds7

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

4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid (PubChem CID 11548405) has the molecular formula C21H18BrF2N2O6P and a molecular weight of 543.26 g/mol. Its IUPAC name is 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid
PubChem CID11548405
Molecular FormulaC21H18BrF2N2O6P
Molecular Weight543.26 g/mol
Exact Mass542.01
IUPAC Name4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(C3CC3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C21H18BrF2N2O6P/c22-17-9-12(1-8-16(17)21(23,24)33(30,31)32)10-26-18(11-25(20(26)29)15-6-7-15)13-2-4-14(5-3-13)19(27)28/h1-5,8-9,11,15H,6-7,10H2,(H,27,28)(H2,30,31,32)
InChIKeyFOSFZUXOXWRBDI-UHFFFAOYSA-N
XLogP4.39
TPSA121.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.26
LogP ≤ 54.39
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
[[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-[1-Benzyl-3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid
CID 11541656
[[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
4-{3-Benzyl-1-[3-bromo-4-(difluoro-phosphono-methyl)-benzyl]-2-oxo-2,3-dihydro-1H-imidazol-4-yl}-benzoic acid methyl ester
CID 11628658

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid?
The IUPAC name of 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid (CID 11548405) is 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid?
The canonical SMILES for 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cn(C3CC3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1.
What is the InChIKey of 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid?
The InChIKey is FOSFZUXOXWRBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF2N2O6P/c22-17-9-12(1-8-16(17)21(23,24)33(30,31)32)10-26-18(11-25(20(26)29)15-6-7-15)13-2-4-14(5-3-13)19(27)28/h1-5,8-9,11,15H,6-7,10H2,(H,27,28)(H2,30,31,32).
What are the key properties of 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid?
4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid has a molecular weight of 543.26 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid is sourced from PubChem (CID 11548405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).