methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-5-propyl-1H-imidazol-4-yl]benzoate

C22H22BrF2N2O6P — CID 91057910

IUPACmethyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-5-propyl-1H-imidazol-4-yl]benzoate
SMILESCCCc1[nH]c(=O)n(Cc2ccc(CP(=O)(OF)OF)c(Br)c2)c1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H22BrF2N2O6P/c1-3-4-19-20(15-7-9-16(10-8-15)21(28)31-2)27(22(29)26-19)12-14-5-6-17(18(23)11-14)13-34(30,32-24)33-25/h5-11H,3-4,12-13H2,1-2H3,(H,26,29)
InChIKeyPWVZLTQZTVLUDC-UHFFFAOYSA-N
MW559.30 g/mol
LogP5.89
Rot. Bonds10

About methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-5-propyl-1H-imidazol-4-yl]benzoate

methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-5-propyl-1H-imidazol-4-yl]benzoate (PubChem CID 91057910) has the molecular formula C22H22BrF2N2O6P and a molecular weight of 559.30 g/mol. Its IUPAC name is methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-5-propyl-1H-imidazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-5-propyl-1H-imidazol-4-yl]benzoate
PubChem CID91057910
Molecular FormulaC22H22BrF2N2O6P
Molecular Weight559.30 g/mol
Exact Mass558.04
IUPAC Namemethyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-5-propyl-1H-imidazol-4-yl]benzoate
SMILESCCCc1[nH]c(=O)n(Cc2ccc(CP(=O)(OF)OF)c(Br)c2)c1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H22BrF2N2O6P/c1-3-4-19-20(15-7-9-16(10-8-15)21(28)31-2)27(22(29)26-19)12-14-5-6-17(18(23)11-14)13-34(30,32-24)33-25/h5-11H,3-4,12-13H2,1-2H3,(H,26,29)
InChIKeyPWVZLTQZTVLUDC-UHFFFAOYSA-N
XLogP5.89
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.30
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-5-propyl-1H-imidazol-4-yl]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-oxo-5-propyl-1H-imidazol-4-yl]benzoate?
The IUPAC name of methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-5-propyl-1H-imidazol-4-yl]benzoate (CID 91057910) is methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-5-propyl-1H-imidazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-5-propyl-1H-imidazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-5-propyl-1H-imidazol-4-yl]benzoate is CCCc1[nH]c(=O)n(Cc2ccc(CP(=O)(OF)OF)c(Br)c2)c1-c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-5-propyl-1H-imidazol-4-yl]benzoate?
The InChIKey is PWVZLTQZTVLUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF2N2O6P/c1-3-4-19-20(15-7-9-16(10-8-15)21(28)31-2)27(22(29)26-19)12-14-5-6-17(18(23)11-14)13-34(30,32-24)33-25/h5-11H,3-4,12-13H2,1-2H3,(H,26,29).
What are the key properties of methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-5-propyl-1H-imidazol-4-yl]benzoate?
methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-5-propyl-1H-imidazol-4-yl]benzoate has a molecular weight of 559.30 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-5-propyl-1H-imidazol-4-yl]benzoate is sourced from PubChem (CID 91057910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).