[(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] dihydrogen phosphate

C28H47FNO6P — CID 175428215

IUPAC[(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COc1cc(F)cc(C#N)c1)OP(=O)(O)O
InChIInChI=1S/C28H47FNO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34-23-28(36-37(31,32)33)24-35-27-20-25(22-30)19-26(29)21-27/h19-21,28H,2-18,23-24H2,1H3,(H2,31,32,33)/t28-/m1/s1
InChIKeyQTMWFOKMQOHFGQ-MUUNZHRXSA-N
MW543.66 g/mol
LogP7.83
Rot. Bonds24

About [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] dihydrogen phosphate

[(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] dihydrogen phosphate (PubChem CID 175428215) has the molecular formula C28H47FNO6P and a molecular weight of 543.66 g/mol. Its IUPAC name is [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] dihydrogen phosphate
PubChem CID175428215
Molecular FormulaC28H47FNO6P
Molecular Weight543.66 g/mol
Exact Mass543.31
IUPAC Name[(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COc1cc(F)cc(C#N)c1)OP(=O)(O)O
InChIInChI=1S/C28H47FNO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34-23-28(36-37(31,32)33)24-35-27-20-25(22-30)19-26(29)21-27/h19-21,28H,2-18,23-24H2,1H3,(H2,31,32,33)/t28-/m1/s1
InChIKeyQTMWFOKMQOHFGQ-MUUNZHRXSA-N
XLogP7.83
TPSA109.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 57.83
H-Bond Donors ≤ 52
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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Related Compounds

[(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate
CID 21275871
(1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate
CID 18943334
1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl dihydrogen phosphate
CID 175428227
3-(3-butoxy-2-hydroxypropoxy)-5-methoxybenzonitrile
CID 107263213
1-phenoxydecan-2-yl dihydrogen phosphate
CID 122612592
[(2R)-2-[(3-cyanophenoxy)amino]-3-octadecoxypropyl] dihydrogen phosphate
CID 175428189
[(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
CID 169110885
3-fluoro-5-(hydroxymethyl)benzonitrile;3-hexadecoxypropan-1-ol;sulfane
CID 167477962
1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate
CID 122612212
1-[2-(2-phenoxyethoxy)ethoxy]heptadecan-2-yl dihydrogen phosphate
CID 122612198
1-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]octadecan-2-yl dihydrogen phosphate
CID 122613122
1-[2-(2-phenoxyethoxy)ethoxy]icosan-2-yl dihydrogen phosphate
CID 122613231

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] dihydrogen phosphate?
The IUPAC name of [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] dihydrogen phosphate (CID 175428215) is [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] dihydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COc1cc(F)cc(C#N)c1)OP(=O)(O)O.
What is the InChIKey of [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] dihydrogen phosphate?
The InChIKey is QTMWFOKMQOHFGQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H47FNO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34-23-28(36-37(31,32)33)24-35-27-20-25(22-30)19-26(29)21-27/h19-21,28H,2-18,23-24H2,1H3,(H2,31,32,33)/t28-/m1/s1.
What are the key properties of [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] dihydrogen phosphate?
[(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] dihydrogen phosphate has a molecular weight of 543.66 g/mol, XLogP of 7.83, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 175428215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).