[(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] methyl hydrogen phosphate

C26H43FNO6P — CID 175858565

IUPAC[(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] methyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC)OCc1ccc(C#N)cc1F
InChIInChI=1S/C26H43FNO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-32-21-25(22-34-35(29,30)31-2)33-20-24-16-15-23(19-28)18-26(24)27/h15-16,18,25H,3-14,17,20-22H2,1-2H3,(H,29,30)/t25-/m1/s1
InChIKeyCKFOBTDSULWFMC-RUZDIDTESA-N
MW515.60 g/mol
LogP7.06
Rot. Bonds22

About [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] methyl hydrogen phosphate

[(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] methyl hydrogen phosphate (PubChem CID 175858565) has the molecular formula C26H43FNO6P and a molecular weight of 515.60 g/mol. Its IUPAC name is [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] methyl hydrogen phosphate
PubChem CID175858565
Molecular FormulaC26H43FNO6P
Molecular Weight515.60 g/mol
Exact Mass515.28
IUPAC Name[(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] methyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC)OCc1ccc(C#N)cc1F
InChIInChI=1S/C26H43FNO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-32-21-25(22-34-35(29,30)31-2)33-20-24-16-15-23(19-28)18-26(24)27/h15-16,18,25H,3-14,17,20-22H2,1-2H3,(H,29,30)/t25-/m1/s1
InChIKeyCKFOBTDSULWFMC-RUZDIDTESA-N
XLogP7.06
TPSA98.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
CID 169110885
3-fluoro-4-(pentoxymethyl)benzonitrile
CID 43275138
1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl dihydrogen phosphate
CID 175428227
[(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-pentadecoxypropyl] [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 170088521
[(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
CID 175428210
[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-[(E)-octadec-9-enoxy]propyl] hydrogen phosphate
CID 167002077
[(2R)-2-(cyclohexylmethoxy)-3-octadecoxypropyl] methyl hydrogen phosphate
CID 168874415
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(5-cyano-2-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 167477875
4-fluoro-3-(octoxymethyl)benzonitrile
CID 43128149
4-(difluoromethoxymethyl)-3-fluorobenzonitrile
CID 163276095
[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 174043563
3-fluoro-4-(propan-2-yloxymethyl)benzonitrile
CID 24696475

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] methyl hydrogen phosphate?
The IUPAC name of [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] methyl hydrogen phosphate (CID 175858565) is [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] methyl hydrogen phosphate.
What is the SMILES notation for [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] methyl hydrogen phosphate?
The canonical SMILES for [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] methyl hydrogen phosphate is CCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC)OCc1ccc(C#N)cc1F.
What is the InChIKey of [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] methyl hydrogen phosphate?
The InChIKey is CKFOBTDSULWFMC-RUZDIDTESA-N. The full InChI is InChI=1S/C26H43FNO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-32-21-25(22-34-35(29,30)31-2)33-20-24-16-15-23(19-28)18-26(24)27/h15-16,18,25H,3-14,17,20-22H2,1-2H3,(H,29,30)/t25-/m1/s1.
What are the key properties of [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] methyl hydrogen phosphate?
[(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] methyl hydrogen phosphate has a molecular weight of 515.60 g/mol, XLogP of 7.06, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] methyl hydrogen phosphate is sourced from PubChem (CID 175858565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).