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

C19H16BrF2N2O6P — CID 11649259

IUPAC4-[[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccn(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c2=O)cc1
InChIInChI=1S/C19H16BrF2N2O6P/c20-16-9-13(3-6-15(16)19(21,22)31(28,29)30)11-24-8-7-23(18(24)27)10-12-1-4-14(5-2-12)17(25)26/h1-9H,10-11H2,(H,25,26)(H2,28,29,30)
InChIKeyHZQHTKHFMMFPTL-UHFFFAOYSA-N
MW517.22 g/mol
LogP3.43
Rot. Bonds7

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

4-[[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoic acid (PubChem CID 11649259) has the molecular formula C19H16BrF2N2O6P and a molecular weight of 517.22 g/mol. Its IUPAC name is 4-[[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoic acid
PubChem CID11649259
Molecular FormulaC19H16BrF2N2O6P
Molecular Weight517.22 g/mol
Exact Mass515.99
IUPAC Name4-[[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccn(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c2=O)cc1
InChIInChI=1S/C19H16BrF2N2O6P/c20-16-9-13(3-6-15(16)19(21,22)31(28,29)30)11-24-8-7-23(18(24)27)10-12-1-4-14(5-2-12)17(25)26/h1-9H,10-11H2,(H,25,26)(H2,28,29,30)
InChIKeyHZQHTKHFMMFPTL-UHFFFAOYSA-N
XLogP3.43
TPSA121.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.22
LogP ≤ 53.43
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-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoic acid (CID 11649259) is 4-[[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2ccn(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c2=O)cc1.
What is the InChIKey of 4-[[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoic acid?
The InChIKey is HZQHTKHFMMFPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF2N2O6P/c20-16-9-13(3-6-15(16)19(21,22)31(28,29)30)11-24-8-7-23(18(24)27)10-12-1-4-14(5-2-12)17(25)26/h1-9H,10-11H2,(H,25,26)(H2,28,29,30).
What are the key properties of 4-[[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoic acid?
4-[[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoic acid has a molecular weight of 517.22 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 11649259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).