[[4-[2-(benzotriazol-1-yl)-3-(4-bromophenyl)-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid

C28H23BrF2N3O3P — CID 15485898

IUPAC[[4-[2-(benzotriazol-1-yl)-3-(4-bromophenyl)-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(Br)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C28H23BrF2N3O3P/c29-24-16-12-21(13-17-24)19-27(22-6-2-1-3-7-22,34-26-9-5-4-8-25(26)32-33-34)18-20-10-14-23(15-11-20)28(30,31)38(35,36)37/h1-17H,18-19H2,(H2,35,36,37)
InChIKeyVVHNEMAMQJWZGQ-UHFFFAOYSA-N
MW598.38 g/mol
LogP6.65
Rot. Bonds8

About [[4-[2-(benzotriazol-1-yl)-3-(4-bromophenyl)-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[2-(benzotriazol-1-yl)-3-(4-bromophenyl)-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 15485898) has the molecular formula C28H23BrF2N3O3P and a molecular weight of 598.38 g/mol. Its IUPAC name is [[4-[2-(benzotriazol-1-yl)-3-(4-bromophenyl)-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[2-(benzotriazol-1-yl)-3-(4-bromophenyl)-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID15485898
Molecular FormulaC28H23BrF2N3O3P
Molecular Weight598.38 g/mol
Exact Mass597.06
IUPAC Name[[4-[2-(benzotriazol-1-yl)-3-(4-bromophenyl)-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(Br)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C28H23BrF2N3O3P/c29-24-16-12-21(13-17-24)19-27(22-6-2-1-3-7-22,34-26-9-5-4-8-25(26)32-33-34)18-20-10-14-23(15-11-20)28(30,31)38(35,36)37/h1-17H,18-19H2,(H2,35,36,37)
InChIKeyVVHNEMAMQJWZGQ-UHFFFAOYSA-N
XLogP6.65
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.38
LogP ≤ 56.65
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-[2-(benzotriazol-1-yl)-3-(4-bromophenyl)-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-(benzotriazol-1-yl)-3-(4-bromophenyl)-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid (CID 15485898) is [[4-[2-(benzotriazol-1-yl)-3-(4-bromophenyl)-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-(benzotriazol-1-yl)-3-(4-bromophenyl)-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-(benzotriazol-1-yl)-3-(4-bromophenyl)-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(Br)cc2)(c2ccccc2)n2nnc3ccccc32)cc1.
What is the InChIKey of [[4-[2-(benzotriazol-1-yl)-3-(4-bromophenyl)-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is VVHNEMAMQJWZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrF2N3O3P/c29-24-16-12-21(13-17-24)19-27(22-6-2-1-3-7-22,34-26-9-5-4-8-25(26)32-33-34)18-20-10-14-23(15-11-20)28(30,31)38(35,36)37/h1-17H,18-19H2,(H2,35,36,37).
What are the key properties of [[4-[2-(benzotriazol-1-yl)-3-(4-bromophenyl)-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[2-(benzotriazol-1-yl)-3-(4-bromophenyl)-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 598.38 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(benzotriazol-1-yl)-3-(4-bromophenyl)-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 15485898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).