[[4-[[3-benzyl-5-(4-ethoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid

C27H24BrF2N2O6P — CID 11556336

IUPAC[[4-[[3-benzyl-5-(4-ethoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
SMILESCCOC(=O)c1ccc(-c2cn(Cc3ccccc3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C27H24BrF2N2O6P/c1-2-38-25(33)21-11-9-20(10-12-21)24-17-31(15-18-6-4-3-5-7-18)26(34)32(24)16-19-8-13-22(23(28)14-19)27(29,30)39(35,36)37/h3-14,17H,2,15-16H2,1H3,(H2,35,36,37)
InChIKeyUJKAUPAUBWHXRH-UHFFFAOYSA-N
MW621.37 g/mol
LogP5.58
Rot. Bonds9

About [[4-[[3-benzyl-5-(4-ethoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid

[[4-[[3-benzyl-5-(4-ethoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid (PubChem CID 11556336) has the molecular formula C27H24BrF2N2O6P and a molecular weight of 621.37 g/mol. Its IUPAC name is [[4-[[3-benzyl-5-(4-ethoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[[3-benzyl-5-(4-ethoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
PubChem CID11556336
Molecular FormulaC27H24BrF2N2O6P
Molecular Weight621.37 g/mol
Exact Mass620.05
IUPAC Name[[4-[[3-benzyl-5-(4-ethoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
SMILESCCOC(=O)c1ccc(-c2cn(Cc3ccccc3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C27H24BrF2N2O6P/c1-2-38-25(33)21-11-9-20(10-12-21)24-17-31(15-18-6-4-3-5-7-18)26(34)32(24)16-19-8-13-22(23(28)14-19)27(29,30)39(35,36)37/h3-14,17H,2,15-16H2,1H3,(H2,35,36,37)
InChIKeyUJKAUPAUBWHXRH-UHFFFAOYSA-N
XLogP5.58
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.37
LogP ≤ 55.58
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

[[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-oxobenzimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11519880
[[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
[[2-Bromo-4-[[3-[(3,5-dimethoxyphenyl)methyl]-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11527588
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
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

Frequently Asked Questions

What is the IUPAC name of [[4-[[3-benzyl-5-(4-ethoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[[3-benzyl-5-(4-ethoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid (CID 11556336) is [[4-[[3-benzyl-5-(4-ethoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[[3-benzyl-5-(4-ethoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[[3-benzyl-5-(4-ethoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid is CCOC(=O)c1ccc(-c2cn(Cc3ccccc3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1.
What is the InChIKey of [[4-[[3-benzyl-5-(4-ethoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The InChIKey is UJKAUPAUBWHXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrF2N2O6P/c1-2-38-25(33)21-11-9-20(10-12-21)24-17-31(15-18-6-4-3-5-7-18)26(34)32(24)16-19-8-13-22(23(28)14-19)27(29,30)39(35,36)37/h3-14,17H,2,15-16H2,1H3,(H2,35,36,37).
What are the key properties of [[4-[[3-benzyl-5-(4-ethoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
[[4-[[3-benzyl-5-(4-ethoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid has a molecular weight of 621.37 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[3-benzyl-5-(4-ethoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11556336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).