[[4-[2-(benzotriazol-1-yl)-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid

C29H24BrF4N3O6P2 — CID 10146934

IUPAC[[4-[2-(benzotriazol-1-yl)-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C29H24BrF4N3O6P2/c30-24-16-20(12-15-23(24)29(33,34)45(41,42)43)18-27(21-6-2-1-3-7-21,37-26-9-5-4-8-25(26)35-36-37)17-19-10-13-22(14-11-19)28(31,32)44(38,39)40/h1-16H,17-18H2,(H2,38,39,40)(H2,41,42,43)
InChIKeySLWJGFJPTJPJCI-UHFFFAOYSA-N
MW728.37 g/mol
LogP6.88
Rot. Bonds10

About [[4-[2-(benzotriazol-1-yl)-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[2-(benzotriazol-1-yl)-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10146934) has the molecular formula C29H24BrF4N3O6P2 and a molecular weight of 728.37 g/mol. Its IUPAC name is [[4-[2-(benzotriazol-1-yl)-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[2-(benzotriazol-1-yl)-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10146934
Molecular FormulaC29H24BrF4N3O6P2
Molecular Weight728.37 g/mol
Exact Mass727.03
IUPAC Name[[4-[2-(benzotriazol-1-yl)-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C29H24BrF4N3O6P2/c30-24-16-20(12-15-23(24)29(33,34)45(41,42)43)18-27(21-6-2-1-3-7-21,37-26-9-5-4-8-25(26)35-36-37)17-19-10-13-22(14-11-19)28(31,32)44(38,39)40/h1-16H,17-18H2,(H2,38,39,40)(H2,41,42,43)
InChIKeySLWJGFJPTJPJCI-UHFFFAOYSA-N
XLogP6.88
TPSA145.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.37
LogP ≤ 56.88
H-Bond Donors ≤ 54
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-[2-(benzotriazol-1-yl)-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-(benzotriazol-1-yl)-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid (CID 10146934) is [[4-[2-(benzotriazol-1-yl)-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-(benzotriazol-1-yl)-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-(benzotriazol-1-yl)-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)(c2ccccc2)n2nnc3ccccc32)cc1.
What is the InChIKey of [[4-[2-(benzotriazol-1-yl)-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is SLWJGFJPTJPJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrF4N3O6P2/c30-24-16-20(12-15-23(24)29(33,34)45(41,42)43)18-27(21-6-2-1-3-7-21,37-26-9-5-4-8-25(26)35-36-37)17-19-10-13-22(14-11-19)28(31,32)44(38,39)40/h1-16H,17-18H2,(H2,38,39,40)(H2,41,42,43).
What are the key properties of [[4-[2-(benzotriazol-1-yl)-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[2-(benzotriazol-1-yl)-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 728.37 g/mol, XLogP of 6.88, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(benzotriazol-1-yl)-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10146934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).