[[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-5-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid

C26H22BrF2N2O6P — CID 11527304

IUPAC[[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-5-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOC(=O)c1ccc(Cn2cc(-c3ccccc3)n(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c2=O)cc1
InChIInChI=1S/C26H22BrF2N2O6P/c1-37-24(32)20-10-7-17(8-11-20)14-30-16-23(19-5-3-2-4-6-19)31(25(30)33)15-18-9-12-21(22(27)13-18)26(28,29)38(34,35)36/h2-13,16H,14-15H2,1H3,(H2,34,35,36)
InChIKeyXDQPIKWYNWBIJO-UHFFFAOYSA-N
MW607.34 g/mol
LogP5.19
Rot. Bonds8

About [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-5-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-5-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 11527304) has the molecular formula C26H22BrF2N2O6P and a molecular weight of 607.34 g/mol. Its IUPAC name is [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-5-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-5-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID11527304
Molecular FormulaC26H22BrF2N2O6P
Molecular Weight607.34 g/mol
Exact Mass606.04
IUPAC Name[[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-5-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOC(=O)c1ccc(Cn2cc(-c3ccccc3)n(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c2=O)cc1
InChIInChI=1S/C26H22BrF2N2O6P/c1-37-24(32)20-10-7-17(8-11-20)14-30-16-23(19-5-3-2-4-6-19)31(25(30)33)15-18-9-12-21(22(27)13-18)26(28,29)38(34,35)36/h2-13,16H,14-15H2,1H3,(H2,34,35,36)
InChIKeyXDQPIKWYNWBIJO-UHFFFAOYSA-N
XLogP5.19
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.34
LogP ≤ 55.19
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]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid
CID 11498352
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-oxobenzimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11519880
[[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
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

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-5-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-5-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid (CID 11527304) is [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-5-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-5-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-5-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid is COC(=O)c1ccc(Cn2cc(-c3ccccc3)n(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-oxo-5-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is XDQPIKWYNWBIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrF2N2O6P/c1-37-24(32)20-10-7-17(8-11-20)14-30-16-23(19-5-3-2-4-6-19)31(25(30)33)15-18-9-12-21(22(27)13-18)26(28,29)38(34,35)36/h2-13,16H,14-15H2,1H3,(H2,34,35,36).
What are the key properties of [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-5-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-5-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 607.34 g/mol, XLogP of 5.19, 8 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-oxo-5-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11527304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).