[[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid

C20H18BrF2N2O6P — CID 11497433

IUPAC[[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOC(=O)c1ccc(Cn2ccn(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c2=O)cc1
InChIInChI=1S/C20H18BrF2N2O6P/c1-31-18(26)15-5-2-13(3-6-15)11-24-8-9-25(19(24)27)12-14-4-7-16(17(21)10-14)20(22,23)32(28,29)30/h2-10H,11-12H2,1H3,(H2,28,29,30)
InChIKeyKSHOCQNARKKBJX-UHFFFAOYSA-N
MW531.25 g/mol
LogP3.52
Rot. Bonds7

About [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 11497433) has the molecular formula C20H18BrF2N2O6P and a molecular weight of 531.25 g/mol. Its IUPAC name is [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID11497433
Molecular FormulaC20H18BrF2N2O6P
Molecular Weight531.25 g/mol
Exact Mass530.01
IUPAC Name[[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOC(=O)c1ccc(Cn2ccn(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c2=O)cc1
InChIInChI=1S/C20H18BrF2N2O6P/c1-31-18(26)15-5-2-13(3-6-15)11-24-8-9-25(19(24)27)12-14-4-7-16(17(21)10-14)20(22,23)32(28,29)30/h2-10H,11-12H2,1H3,(H2,28,29,30)
InChIKeyKSHOCQNARKKBJX-UHFFFAOYSA-N
XLogP3.52
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.25
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
[[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 [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid (CID 11497433) is [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid is COC(=O)c1ccc(Cn2ccn(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c2=O)cc1.
What is the InChIKey of [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is KSHOCQNARKKBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF2N2O6P/c1-31-18(26)15-5-2-13(3-6-15)11-24-8-9-25(19(24)27)12-14-4-7-16(17(21)10-14)20(22,23)32(28,29)30/h2-10H,11-12H2,1H3,(H2,28,29,30).
What are the key properties of [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 531.25 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11497433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).