[(E,3R)-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid

C34H50F3N2O6P — CID 23725184

IUPAC[(E,3R)-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](/C=C/P(=O)(O)O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1
InChIInChI=1S/C34H50F3N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-33(40)39-29(21-23-46(41,42)43)24-28-16-18-31(19-17-28)44-26-30-25-32(20-22-38-30)45-27-34(35,36)37/h16-23,25,29H,2-15,24,26-27H2,1H3,(H,39,40)(H2,41,42,43)/b23-21+/t29-/m0/s1
InChIKeyPHXJFMYKLBONBN-QWXNGLIISA-N
MW670.75 g/mol
LogP8.80
Rot. Bonds24

About [(E,3R)-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid

[(E,3R)-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid (PubChem CID 23725184) has the molecular formula C34H50F3N2O6P and a molecular weight of 670.75 g/mol. Its IUPAC name is [(E,3R)-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E,3R)-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid
PubChem CID23725184
Molecular FormulaC34H50F3N2O6P
Molecular Weight670.75 g/mol
Exact Mass670.34
IUPAC Name[(E,3R)-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](/C=C/P(=O)(O)O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1
InChIInChI=1S/C34H50F3N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-33(40)39-29(21-23-46(41,42)43)24-28-16-18-31(19-17-28)44-26-30-25-32(20-22-38-30)45-27-34(35,36)37/h16-23,25,29H,2-15,24,26-27H2,1H3,(H,39,40)(H2,41,42,43)/b23-21+/t29-/m0/s1
InChIKeyPHXJFMYKLBONBN-QWXNGLIISA-N
XLogP8.80
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.75
LogP ≤ 58.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [(E,3R)-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid?
The IUPAC name of [(E,3R)-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid (CID 23725184) is [(E,3R)-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid.
What is the SMILES notation for [(E,3R)-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid?
The canonical SMILES for [(E,3R)-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](/C=C/P(=O)(O)O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1.
What is the InChIKey of [(E,3R)-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid?
The InChIKey is PHXJFMYKLBONBN-QWXNGLIISA-N. The full InChI is InChI=1S/C34H50F3N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-33(40)39-29(21-23-46(41,42)43)24-28-16-18-31(19-17-28)44-26-30-25-32(20-22-38-30)45-27-34(35,36)37/h16-23,25,29H,2-15,24,26-27H2,1H3,(H,39,40)(H2,41,42,43)/b23-21+/t29-/m0/s1.
What are the key properties of [(E,3R)-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid?
[(E,3R)-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid has a molecular weight of 670.75 g/mol, XLogP of 8.80, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R)-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid is sourced from PubChem (CID 23725184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).