2-methoxy-4-[[(2R)-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile

C49H65NO3 — CID 168831326

IUPAC2-methoxy-4-[[(2R)-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile
SMILESCCCCCCCCCCCCCCCCCCC[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccc(C#N)c(OC)c1
InChIInChI=1S/C49H65NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-35-47(52-40-42-36-37-43(39-50)48(38-42)51-2)41-53-49(44-29-22-19-23-30-44,45-31-24-20-25-32-45)46-33-26-21-27-34-46/h19-27,29-34,36-38,47H,3-18,28,35,40-41H2,1-2H3/t47-/m1/s1
InChIKeyYLNJNHGFBCQPCN-QZNUWAOFSA-N
MW716.06 g/mol
LogP13.50
Rot. Bonds28

About 2-methoxy-4-[[(2R)-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile

2-methoxy-4-[[(2R)-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile (PubChem CID 168831326) has the molecular formula C49H65NO3 and a molecular weight of 716.06 g/mol. Its IUPAC name is 2-methoxy-4-[[(2R)-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[[(2R)-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile
PubChem CID168831326
Molecular FormulaC49H65NO3
Molecular Weight716.06 g/mol
Exact Mass715.50
IUPAC Name2-methoxy-4-[[(2R)-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile
SMILESCCCCCCCCCCCCCCCCCCC[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccc(C#N)c(OC)c1
InChIInChI=1S/C49H65NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-35-47(52-40-42-36-37-43(39-50)48(38-42)51-2)41-53-49(44-29-22-19-23-30-44,45-31-24-20-25-32-45)46-33-26-21-27-34-46/h19-27,29-34,36-38,47H,3-18,28,35,40-41H2,1-2H3/t47-/m1/s1
InChIKeyYLNJNHGFBCQPCN-QZNUWAOFSA-N
XLogP13.50
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.06
LogP ≤ 513.50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[(2R)-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[[(2R)-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile (CID 168831326) is 2-methoxy-4-[[(2R)-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[[(2R)-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[[(2R)-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile is CCCCCCCCCCCCCCCCCCC[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccc(C#N)c(OC)c1.
What is the InChIKey of 2-methoxy-4-[[(2R)-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile?
The InChIKey is YLNJNHGFBCQPCN-QZNUWAOFSA-N. The full InChI is InChI=1S/C49H65NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-35-47(52-40-42-36-37-43(39-50)48(38-42)51-2)41-53-49(44-29-22-19-23-30-44,45-31-24-20-25-32-45)46-33-26-21-27-34-46/h19-27,29-34,36-38,47H,3-18,28,35,40-41H2,1-2H3/t47-/m1/s1.
What are the key properties of 2-methoxy-4-[[(2R)-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile?
2-methoxy-4-[[(2R)-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile has a molecular weight of 716.06 g/mol, XLogP of 13.50, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[(2R)-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 168831326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).