3-[[2,5-difluoro-4-[5-(3-phenyloxetan-3-yl)pentyl]phenyl]methylamino]propylphosphonic acid

C24H32F2NO4P — CID 78323625

IUPAC3-[[2,5-difluoro-4-[5-(3-phenyloxetan-3-yl)pentyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(CCCCCC2(c3ccccc3)COC2)cc1F
InChIInChI=1S/C24H32F2NO4P/c25-22-15-20(16-27-12-7-13-32(28,29)30)23(26)14-19(22)8-3-2-6-11-24(17-31-18-24)21-9-4-1-5-10-21/h1,4-5,9-10,14-15,27H,2-3,6-8,11-13,16-18H2,(H2,28,29,30)
InChIKeyANVHSGPJOUFWGN-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.69
Rot. Bonds13

About 3-[[2,5-difluoro-4-[5-(3-phenyloxetan-3-yl)pentyl]phenyl]methylamino]propylphosphonic acid

3-[[2,5-difluoro-4-[5-(3-phenyloxetan-3-yl)pentyl]phenyl]methylamino]propylphosphonic acid (PubChem CID 78323625) has the molecular formula C24H32F2NO4P and a molecular weight of 467.49 g/mol. Its IUPAC name is 3-[[2,5-difluoro-4-[5-(3-phenyloxetan-3-yl)pentyl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[2,5-difluoro-4-[5-(3-phenyloxetan-3-yl)pentyl]phenyl]methylamino]propylphosphonic acid
PubChem CID78323625
Molecular FormulaC24H32F2NO4P
Molecular Weight467.49 g/mol
Exact Mass467.20
IUPAC Name3-[[2,5-difluoro-4-[5-(3-phenyloxetan-3-yl)pentyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(CCCCCC2(c3ccccc3)COC2)cc1F
InChIInChI=1S/C24H32F2NO4P/c25-22-15-20(16-27-12-7-13-32(28,29)30)23(26)14-19(22)8-3-2-6-11-24(17-31-18-24)21-9-4-1-5-10-21/h1,4-5,9-10,14-15,27H,2-3,6-8,11-13,16-18H2,(H2,28,29,30)
InChIKeyANVHSGPJOUFWGN-UHFFFAOYSA-N
XLogP4.69
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-difluoro-4-[5-(3-phenyloxetan-3-yl)pentyl]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[2,5-difluoro-4-[5-(3-phenyloxetan-3-yl)pentyl]phenyl]methylamino]propylphosphonic acid (CID 78323625) is 3-[[2,5-difluoro-4-[5-(3-phenyloxetan-3-yl)pentyl]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[2,5-difluoro-4-[5-(3-phenyloxetan-3-yl)pentyl]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[2,5-difluoro-4-[5-(3-phenyloxetan-3-yl)pentyl]phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(F)c(CCCCCC2(c3ccccc3)COC2)cc1F.
What is the InChIKey of 3-[[2,5-difluoro-4-[5-(3-phenyloxetan-3-yl)pentyl]phenyl]methylamino]propylphosphonic acid?
The InChIKey is ANVHSGPJOUFWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2NO4P/c25-22-15-20(16-27-12-7-13-32(28,29)30)23(26)14-19(22)8-3-2-6-11-24(17-31-18-24)21-9-4-1-5-10-21/h1,4-5,9-10,14-15,27H,2-3,6-8,11-13,16-18H2,(H2,28,29,30).
What are the key properties of 3-[[2,5-difluoro-4-[5-(3-phenyloxetan-3-yl)pentyl]phenyl]methylamino]propylphosphonic acid?
3-[[2,5-difluoro-4-[5-(3-phenyloxetan-3-yl)pentyl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 467.49 g/mol, XLogP of 4.69, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-difluoro-4-[5-(3-phenyloxetan-3-yl)pentyl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 78323625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).