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

C25H21BrF2N3O6P — CID 69231592

IUPACmethyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(Cc3ccccn3)c(=O)n2Cc2ccc(CP(=O)(OF)OF)c(Br)c2)cc1
InChIInChI=1S/C25H21BrF2N3O6P/c1-35-24(32)19-9-7-18(8-10-19)23-15-30(14-21-4-2-3-11-29-21)25(33)31(23)13-17-5-6-20(22(26)12-17)16-38(34,36-27)37-28/h2-12,15H,13-14,16H2,1H3
InChIKeyLMDREDNOAYEJPB-UHFFFAOYSA-N
MW608.33 g/mol
LogP5.85
Rot. Bonds10

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

methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoate (PubChem CID 69231592) has the molecular formula C25H21BrF2N3O6P and a molecular weight of 608.33 g/mol. Its IUPAC name is methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoate
PubChem CID69231592
Molecular FormulaC25H21BrF2N3O6P
Molecular Weight608.33 g/mol
Exact Mass607.03
IUPAC Namemethyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(Cc3ccccn3)c(=O)n2Cc2ccc(CP(=O)(OF)OF)c(Br)c2)cc1
InChIInChI=1S/C25H21BrF2N3O6P/c1-35-24(32)19-9-7-18(8-10-19)23-15-30(14-21-4-2-3-11-29-21)25(33)31(23)13-17-5-6-20(22(26)12-17)16-38(34,36-27)37-28/h2-12,15H,13-14,16H2,1H3
InChIKeyLMDREDNOAYEJPB-UHFFFAOYSA-N
XLogP5.85
TPSA101.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.33
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoate?
The IUPAC name of methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoate (CID 69231592) is methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoate is COC(=O)c1ccc(-c2cn(Cc3ccccn3)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-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoate?
The InChIKey is LMDREDNOAYEJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrF2N3O6P/c1-35-24(32)19-9-7-18(8-10-19)23-15-30(14-21-4-2-3-11-29-21)25(33)31(23)13-17-5-6-20(22(26)12-17)16-38(34,36-27)37-28/h2-12,15H,13-14,16H2,1H3.
What are the key properties of methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoate?
methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoate has a molecular weight of 608.33 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-2-oxo-1-(pyridin-2-ylmethyl)imidazol-4-yl]benzoate is sourced from PubChem (CID 69231592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).