[[4-[(3-benzyl-2-oxo-5-phenylimidazol-1-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid

C24H20BrF2N2O4P — CID 11555770

IUPAC[[4-[(3-benzyl-2-oxo-5-phenylimidazol-1-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
SMILESO=c1n(Cc2ccccc2)cc(-c2ccccc2)n1Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C24H20BrF2N2O4P/c25-21-13-18(11-12-20(21)24(26,27)34(31,32)33)15-29-22(19-9-5-2-6-10-19)16-28(23(29)30)14-17-7-3-1-4-8-17/h1-13,16H,14-15H2,(H2,31,32,33)
InChIKeyVZPGSTNIBURZCJ-UHFFFAOYSA-N
MW549.31 g/mol
LogP5.40
Rot. Bonds7

About [[4-[(3-benzyl-2-oxo-5-phenylimidazol-1-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid

[[4-[(3-benzyl-2-oxo-5-phenylimidazol-1-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid (PubChem CID 11555770) has the molecular formula C24H20BrF2N2O4P and a molecular weight of 549.31 g/mol. Its IUPAC name is [[4-[(3-benzyl-2-oxo-5-phenylimidazol-1-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[(3-benzyl-2-oxo-5-phenylimidazol-1-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
PubChem CID11555770
Molecular FormulaC24H20BrF2N2O4P
Molecular Weight549.31 g/mol
Exact Mass548.03
IUPAC Name[[4-[(3-benzyl-2-oxo-5-phenylimidazol-1-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
SMILESO=c1n(Cc2ccccc2)cc(-c2ccccc2)n1Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C24H20BrF2N2O4P/c25-21-13-18(11-12-20(21)24(26,27)34(31,32)33)15-29-22(19-9-5-2-6-10-19)16-28(23(29)30)14-17-7-3-1-4-8-17/h1-13,16H,14-15H2,(H2,31,32,33)
InChIKeyVZPGSTNIBURZCJ-UHFFFAOYSA-N
XLogP5.40
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.31
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-oxo-5-phenylimidazol-1-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[(3-benzyl-2-oxo-5-phenylimidazol-1-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid (CID 11555770) is [[4-[(3-benzyl-2-oxo-5-phenylimidazol-1-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[(3-benzyl-2-oxo-5-phenylimidazol-1-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[(3-benzyl-2-oxo-5-phenylimidazol-1-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid is O=c1n(Cc2ccccc2)cc(-c2ccccc2)n1Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1.
What is the InChIKey of [[4-[(3-benzyl-2-oxo-5-phenylimidazol-1-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The InChIKey is VZPGSTNIBURZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF2N2O4P/c25-21-13-18(11-12-20(21)24(26,27)34(31,32)33)15-29-22(19-9-5-2-6-10-19)16-28(23(29)30)14-17-7-3-1-4-8-17/h1-13,16H,14-15H2,(H2,31,32,33).
What are the key properties of [[4-[(3-benzyl-2-oxo-5-phenylimidazol-1-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
[[4-[(3-benzyl-2-oxo-5-phenylimidazol-1-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid has a molecular weight of 549.31 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(3-benzyl-2-oxo-5-phenylimidazol-1-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11555770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).