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

C19H16BrF2N2O6P — CID 69234715

IUPACmethyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c[nH]c(=O)n2Cc2ccc(CP(=O)(OF)OF)c(Br)c2)cc1
InChIInChI=1S/C19H16BrF2N2O6P/c1-28-18(25)14-6-4-13(5-7-14)17-9-23-19(26)24(17)10-12-2-3-15(16(20)8-12)11-31(27,29-21)30-22/h2-9H,10-11H2,1H3,(H,23,26)
InChIKeyPKYYJWQXYYINRL-UHFFFAOYSA-N
MW517.22 g/mol
LogP4.94
Rot. Bonds8

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

methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoate (PubChem CID 69234715) has the molecular formula C19H16BrF2N2O6P and a molecular weight of 517.22 g/mol. Its IUPAC name is methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoate
PubChem CID69234715
Molecular FormulaC19H16BrF2N2O6P
Molecular Weight517.22 g/mol
Exact Mass515.99
IUPAC Namemethyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c[nH]c(=O)n2Cc2ccc(CP(=O)(OF)OF)c(Br)c2)cc1
InChIInChI=1S/C19H16BrF2N2O6P/c1-28-18(25)14-6-4-13(5-7-14)17-9-23-19(26)24(17)10-12-2-3-15(16(20)8-12)11-31(27,29-21)30-22/h2-9H,10-11H2,1H3,(H,23,26)
InChIKeyPKYYJWQXYYINRL-UHFFFAOYSA-N
XLogP4.94
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.22
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoate?
The IUPAC name of methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoate (CID 69234715) is methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoate is COC(=O)c1ccc(-c2c[nH]c(=O)n2Cc2ccc(CP(=O)(OF)OF)c(Br)c2)cc1.
What is the InChIKey of methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoate?
The InChIKey is PKYYJWQXYYINRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF2N2O6P/c1-28-18(25)14-6-4-13(5-7-14)17-9-23-19(26)24(17)10-12-2-3-15(16(20)8-12)11-31(27,29-21)30-22/h2-9H,10-11H2,1H3,(H,23,26).
What are the key properties of methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoate?
methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1H-imidazol-4-yl]benzoate has a molecular weight of 517.22 g/mol, XLogP of 4.94, 8 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-1H-imidazol-4-yl]benzoate is sourced from PubChem (CID 69234715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).