3-fluoro-5-[[(2R)-2-methyl-1-octadecoxy-3-trityloxypropan-2-yl]oxymethyl]benzonitrile

C49H64FNO3 — CID 168831274

IUPAC3-fluoro-5-[[(2R)-2-methyl-1-octadecoxy-3-trityloxypropan-2-yl]oxymethyl]benzonitrile
SMILESCCCCCCCCCCCCCCCCCCOC[C@](C)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C49H64FNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-34-52-40-48(2,53-39-43-35-42(38-51)36-47(50)37-43)41-54-49(44-28-21-18-22-29-44,45-30-23-19-24-31-45)46-32-25-20-26-33-46/h18-26,28-33,35-37H,3-17,27,34,39-41H2,1-2H3/t48-/m1/s1
InChIKeyLYFOXUAELHDIRX-QSCHNALKSA-N
MW734.05 g/mol
LogP13.26
Rot. Bonds28

About 3-fluoro-5-[[(2R)-2-methyl-1-octadecoxy-3-trityloxypropan-2-yl]oxymethyl]benzonitrile

3-fluoro-5-[[(2R)-2-methyl-1-octadecoxy-3-trityloxypropan-2-yl]oxymethyl]benzonitrile (PubChem CID 168831274) has the molecular formula C49H64FNO3 and a molecular weight of 734.05 g/mol. Its IUPAC name is 3-fluoro-5-[[(2R)-2-methyl-1-octadecoxy-3-trityloxypropan-2-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[[(2R)-2-methyl-1-octadecoxy-3-trityloxypropan-2-yl]oxymethyl]benzonitrile
PubChem CID168831274
Molecular FormulaC49H64FNO3
Molecular Weight734.05 g/mol
Exact Mass733.49
IUPAC Name3-fluoro-5-[[(2R)-2-methyl-1-octadecoxy-3-trityloxypropan-2-yl]oxymethyl]benzonitrile
SMILESCCCCCCCCCCCCCCCCCCOC[C@](C)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C49H64FNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-34-52-40-48(2,53-39-43-35-42(38-51)36-47(50)37-43)41-54-49(44-28-21-18-22-29-44,45-30-23-19-24-31-45)46-32-25-20-26-33-46/h18-26,28-33,35-37H,3-17,27,34,39-41H2,1-2H3/t48-/m1/s1
InChIKeyLYFOXUAELHDIRX-QSCHNALKSA-N
XLogP13.26
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.05
LogP ≤ 513.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-fluoro-5-[[(2R)-2-methyl-1-octadecoxy-3-trityloxypropan-2-yl]oxymethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-5-[[(2R)-2-methyl-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 175546275
3-fluoro-5-[[(2S)-1-trityloxyhexadecan-2-yl]oxymethyl]benzonitrile
CID 167477808
3-fluoro-5-(hydroxymethyl)benzonitrile;3-hexadecoxypropan-1-ol;sulfane
CID 167477962
(2S)-2-methyl-3-octadecoxy-2-phenylmethoxypropan-1-ol
CID 69098016
[(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-[(3-cyano-5-fluorophenyl)methoxy]-2-methyl-3-octadecoxypropyl] hydrogen phosphate
CID 167478263
[(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-[(3-cyano-5-fluorophenyl)methoxy]-2-methyl-3-octadecoxypropyl] hydrogen phosphate
CID 167478145
3-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxybenzonitrile
CID 167477562
[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-2-methyl-3-octadecoxypropyl] hydrogen phosphate
CID 167478299
3-fluoro-5-(pentadecan-2-yloxymethyl)benzonitrile
CID 175546188
3-fluoro-5-(icosan-2-yloxymethyl)benzonitrile
CID 175546311
(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoic acid;methyl (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoate
CID 165061889
fluorobenzene;1-hexoxyhexane
CID 174664464

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[(2R)-2-methyl-1-octadecoxy-3-trityloxypropan-2-yl]oxymethyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[[(2R)-2-methyl-1-octadecoxy-3-trityloxypropan-2-yl]oxymethyl]benzonitrile (CID 168831274) is 3-fluoro-5-[[(2R)-2-methyl-1-octadecoxy-3-trityloxypropan-2-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[[(2R)-2-methyl-1-octadecoxy-3-trityloxypropan-2-yl]oxymethyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[[(2R)-2-methyl-1-octadecoxy-3-trityloxypropan-2-yl]oxymethyl]benzonitrile is CCCCCCCCCCCCCCCCCCOC[C@](C)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-fluoro-5-[[(2R)-2-methyl-1-octadecoxy-3-trityloxypropan-2-yl]oxymethyl]benzonitrile?
The InChIKey is LYFOXUAELHDIRX-QSCHNALKSA-N. The full InChI is InChI=1S/C49H64FNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-34-52-40-48(2,53-39-43-35-42(38-51)36-47(50)37-43)41-54-49(44-28-21-18-22-29-44,45-30-23-19-24-31-45)46-32-25-20-26-33-46/h18-26,28-33,35-37H,3-17,27,34,39-41H2,1-2H3/t48-/m1/s1.
What are the key properties of 3-fluoro-5-[[(2R)-2-methyl-1-octadecoxy-3-trityloxypropan-2-yl]oxymethyl]benzonitrile?
3-fluoro-5-[[(2R)-2-methyl-1-octadecoxy-3-trityloxypropan-2-yl]oxymethyl]benzonitrile has a molecular weight of 734.05 g/mol, XLogP of 13.26, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[(2R)-2-methyl-1-octadecoxy-3-trityloxypropan-2-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 168831274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).