4-[3-benzyl-1-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid

C25H20BrF2N2O6P — CID 11699917

IUPAC4-[3-benzyl-1-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c(=O)n2Cc2ccccc2)cc1
InChIInChI=1S/C25H20BrF2N2O6P/c26-21-12-17(6-11-20(21)25(27,28)37(34,35)36)13-29-15-22(18-7-9-19(10-8-18)23(31)32)30(24(29)33)14-16-4-2-1-3-5-16/h1-12,15H,13-14H2,(H,31,32)(H2,34,35,36)
InChIKeyLCBBVCUOXZLDCT-UHFFFAOYSA-N
MW593.32 g/mol
LogP5.10
Rot. Bonds8

About 4-[3-benzyl-1-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid

4-[3-benzyl-1-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid (PubChem CID 11699917) has the molecular formula C25H20BrF2N2O6P and a molecular weight of 593.32 g/mol. Its IUPAC name is 4-[3-benzyl-1-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-benzyl-1-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid
PubChem CID11699917
Molecular FormulaC25H20BrF2N2O6P
Molecular Weight593.32 g/mol
Exact Mass592.02
IUPAC Name4-[3-benzyl-1-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c(=O)n2Cc2ccccc2)cc1
InChIInChI=1S/C25H20BrF2N2O6P/c26-21-12-17(6-11-20(21)25(27,28)37(34,35)36)13-29-15-22(18-7-9-19(10-8-18)23(31)32)30(24(29)33)14-16-4-2-1-3-5-16/h1-12,15H,13-14H2,(H,31,32)(H2,34,35,36)
InChIKeyLCBBVCUOXZLDCT-UHFFFAOYSA-N
XLogP5.10
TPSA121.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.32
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-benzyl-1-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid?
The IUPAC name of 4-[3-benzyl-1-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid (CID 11699917) is 4-[3-benzyl-1-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[3-benzyl-1-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid?
The canonical SMILES for 4-[3-benzyl-1-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cn(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c(=O)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-[3-benzyl-1-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid?
The InChIKey is LCBBVCUOXZLDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrF2N2O6P/c26-21-12-17(6-11-20(21)25(27,28)37(34,35)36)13-29-15-22(18-7-9-19(10-8-18)23(31)32)30(24(29)33)14-16-4-2-1-3-5-16/h1-12,15H,13-14H2,(H,31,32)(H2,34,35,36).
What are the key properties of 4-[3-benzyl-1-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid?
4-[3-benzyl-1-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid has a molecular weight of 593.32 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-benzyl-1-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid is sourced from PubChem (CID 11699917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).