methyl 4-[[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate

C20H18BrF2N2O6P — CID 69234637

IUPACmethyl 4-[[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccn(Cc3ccc(CP(=O)(OF)OF)c(Br)c3)c2=O)cc1
InChIInChI=1S/C20H18BrF2N2O6P/c1-29-19(26)16-5-2-14(3-6-16)11-24-8-9-25(20(24)27)12-15-4-7-17(18(21)10-15)13-32(28,30-22)31-23/h2-10H,11-13H2,1H3
InChIKeyYMWJYDGUOFZURO-UHFFFAOYSA-N
MW531.25 g/mol
LogP4.79
Rot. Bonds9

About methyl 4-[[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate

methyl 4-[[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate (PubChem CID 69234637) has the molecular formula C20H18BrF2N2O6P and a molecular weight of 531.25 g/mol. Its IUPAC name is methyl 4-[[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate
PubChem CID69234637
Molecular FormulaC20H18BrF2N2O6P
Molecular Weight531.25 g/mol
Exact Mass530.01
IUPAC Namemethyl 4-[[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccn(Cc3ccc(CP(=O)(OF)OF)c(Br)c3)c2=O)cc1
InChIInChI=1S/C20H18BrF2N2O6P/c1-29-19(26)16-5-2-14(3-6-16)11-24-8-9-25(20(24)27)12-15-4-7-17(18(21)10-15)13-32(28,30-22)31-23/h2-10H,11-13H2,1H3
InChIKeyYMWJYDGUOFZURO-UHFFFAOYSA-N
XLogP4.79
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.25
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

[[2-Bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11497433
[[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
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 methyl 4-[[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate (CID 69234637) is methyl 4-[[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2ccn(Cc3ccc(CP(=O)(OF)OF)c(Br)c3)c2=O)cc1.
What is the InChIKey of methyl 4-[[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate?
The InChIKey is YMWJYDGUOFZURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF2N2O6P/c1-29-19(26)16-5-2-14(3-6-16)11-24-8-9-25(20(24)27)12-15-4-7-17(18(21)10-15)13-32(28,30-22)31-23/h2-10H,11-13H2,1H3.
What are the key properties of methyl 4-[[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate?
methyl 4-[[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate has a molecular weight of 531.25 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 69234637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).