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

C21H18BrF2N2O6P — CID 11599161

IUPAC3-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cn(C3CC3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c1
InChIInChI=1S/C21H18BrF2N2O6P/c22-17-8-12(4-7-16(17)21(23,24)33(30,31)32)10-26-18(11-25(20(26)29)15-5-6-15)13-2-1-3-14(9-13)19(27)28/h1-4,7-9,11,15H,5-6,10H2,(H,27,28)(H2,30,31,32)
InChIKeySHALXRGJRAROFP-UHFFFAOYSA-N
MW543.26 g/mol
LogP4.39
Rot. Bonds7

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

3-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid (PubChem CID 11599161) has the molecular formula C21H18BrF2N2O6P and a molecular weight of 543.26 g/mol. Its IUPAC name is 3-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid
PubChem CID11599161
Molecular FormulaC21H18BrF2N2O6P
Molecular Weight543.26 g/mol
Exact Mass542.01
IUPAC Name3-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cn(C3CC3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c1
InChIInChI=1S/C21H18BrF2N2O6P/c22-17-8-12(4-7-16(17)21(23,24)33(30,31)32)10-26-18(11-25(20(26)29)15-5-6-15)13-2-1-3-14(9-13)19(27)28/h1-4,7-9,11,15H,5-6,10H2,(H,27,28)(H2,30,31,32)
InChIKeySHALXRGJRAROFP-UHFFFAOYSA-N
XLogP4.39
TPSA121.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.26
LogP ≤ 54.39
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 3-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid?
The IUPAC name of 3-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid (CID 11599161) is 3-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid?
The canonical SMILES for 3-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid is O=C(O)c1cccc(-c2cn(C3CC3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c1.
What is the InChIKey of 3-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid?
The InChIKey is SHALXRGJRAROFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF2N2O6P/c22-17-8-12(4-7-16(17)21(23,24)33(30,31)32)10-26-18(11-25(20(26)29)15-5-6-15)13-2-1-3-14(9-13)19(27)28/h1-4,7-9,11,15H,5-6,10H2,(H,27,28)(H2,30,31,32).
What are the key properties of 3-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid?
3-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid has a molecular weight of 543.26 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid is sourced from PubChem (CID 11599161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).