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

C18H14BrF2N2O6P — CID 11591478

IUPAC4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c[nH]c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C18H14BrF2N2O6P/c19-14-7-10(1-6-13(14)18(20,21)30(27,28)29)9-23-15(8-22-17(23)26)11-2-4-12(5-3-11)16(24)25/h1-8H,9H2,(H,22,26)(H,24,25)(H2,27,28,29)
InChIKeyBZAUJFGTXBDNFP-UHFFFAOYSA-N
MW503.19 g/mol
LogP3.58
Rot. Bonds6

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

4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid (PubChem CID 11591478) has the molecular formula C18H14BrF2N2O6P and a molecular weight of 503.19 g/mol. Its IUPAC name is 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid
PubChem CID11591478
Molecular FormulaC18H14BrF2N2O6P
Molecular Weight503.19 g/mol
Exact Mass501.97
IUPAC Name4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c[nH]c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C18H14BrF2N2O6P/c19-14-7-10(1-6-13(14)18(20,21)30(27,28)29)9-23-15(8-22-17(23)26)11-2-4-12(5-3-11)16(24)25/h1-8H,9H2,(H,22,26)(H,24,25)(H2,27,28,29)
InChIKeyBZAUJFGTXBDNFP-UHFFFAOYSA-N
XLogP3.58
TPSA132.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.19
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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
4-[3-[[3-Bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid
CID 11548405
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
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
4-[[3-[[3-Bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoic acid
CID 11649259

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid?
The IUPAC name of 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid (CID 11591478) is 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid?
The canonical SMILES for 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2c[nH]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]-2-oxo-1H-imidazol-4-yl]benzoic acid?
The InChIKey is BZAUJFGTXBDNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF2N2O6P/c19-14-7-10(1-6-13(14)18(20,21)30(27,28)29)9-23-15(8-22-17(23)26)11-2-4-12(5-3-11)16(24)25/h1-8H,9H2,(H,22,26)(H,24,25)(H2,27,28,29).
What are the key properties of 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid?
4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid has a molecular weight of 503.19 g/mol, XLogP of 3.58, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoic acid is sourced from PubChem (CID 11591478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).