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

C49H64FNO2 — CID 175546275

IUPAC3-fluoro-5-[[(2R)-2-methyl-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile
SMILESCCCCCCCCCCCCCCCCCCC[C@](C)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C49H64FNO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-35-48(2,52-40-43-36-42(39-51)37-47(50)38-43)41-53-49(44-29-22-19-23-30-44,45-31-24-20-25-32-45)46-33-26-21-27-34-46/h19-27,29-34,36-38H,3-18,28,35,40-41H2,1-2H3/t48-/m1/s1
InChIKeySAPXZBWYBNXJNF-QSCHNALKSA-N
MW718.05 g/mol
LogP14.02
Rot. Bonds27

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

3-fluoro-5-[[(2R)-2-methyl-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile (PubChem CID 175546275) has the molecular formula C49H64FNO2 and a molecular weight of 718.05 g/mol. Its IUPAC name is 3-fluoro-5-[[(2R)-2-methyl-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[[(2R)-2-methyl-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile
PubChem CID175546275
Molecular FormulaC49H64FNO2
Molecular Weight718.05 g/mol
Exact Mass717.49
IUPAC Name3-fluoro-5-[[(2R)-2-methyl-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile
SMILESCCCCCCCCCCCCCCCCCCC[C@](C)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C49H64FNO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-35-48(2,52-40-43-36-42(39-51)37-47(50)38-43)41-53-49(44-29-22-19-23-30-44,45-31-24-20-25-32-45)46-33-26-21-27-34-46/h19-27,29-34,36-38H,3-18,28,35,40-41H2,1-2H3/t48-/m1/s1
InChIKeySAPXZBWYBNXJNF-QSCHNALKSA-N
XLogP14.02
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.05
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-trityloxyhenicosan-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-octadecoxy-3-trityloxypropan-2-yl]oxymethyl]benzonitrile
CID 168831274
3-fluoro-5-[[(2S)-1-trityloxyhexadecan-2-yl]oxymethyl]benzonitrile
CID 167477808
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
3-fluoro-5-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 163259967
3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 168831287
3-fluoro-5-[(octylamino)methyl]benzonitrile
CID 115567687
3-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxybenzonitrile
CID 167477562
2-methyl-2-phenyloctanenitrile
CID 161194132
3-fluoro-5-(hydroxymethyl)benzonitrile;3-hexadecoxypropan-1-ol;sulfane
CID 167477962
3-(2-ethyl-2-methyloctyl)benzonitrile
CID 135265138
2,2-diphenyloctadecanenitrile
CID 154150395

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[(2R)-2-methyl-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[[(2R)-2-methyl-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile (CID 175546275) is 3-fluoro-5-[[(2R)-2-methyl-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[[(2R)-2-methyl-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[[(2R)-2-methyl-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile is CCCCCCCCCCCCCCCCCCC[C@](C)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-fluoro-5-[[(2R)-2-methyl-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile?
The InChIKey is SAPXZBWYBNXJNF-QSCHNALKSA-N. The full InChI is InChI=1S/C49H64FNO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-35-48(2,52-40-43-36-42(39-51)37-47(50)38-43)41-53-49(44-29-22-19-23-30-44,45-31-24-20-25-32-45)46-33-26-21-27-34-46/h19-27,29-34,36-38H,3-18,28,35,40-41H2,1-2H3/t48-/m1/s1.
What are the key properties of 3-fluoro-5-[[(2R)-2-methyl-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile?
3-fluoro-5-[[(2R)-2-methyl-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile has a molecular weight of 718.05 g/mol, XLogP of 14.02, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[(2R)-2-methyl-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 175546275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).