3-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxybenzonitrile

C47H61NO3 — CID 167477562

IUPAC3-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxybenzonitrile
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1cccc(C#N)c1
InChIInChI=1S/C47H61NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-36-49-39-46(51-45-35-27-28-41(37-45)38-48)40-50-47(42-29-20-17-21-30-42,43-31-22-18-23-32-43)44-33-24-19-25-34-44/h17-25,27-35,37,46H,2-16,26,36,39-40H2,1H3/t46-/m1/s1
InChIKeyLLABAPWNRHBUHR-YACUFSJGSA-N
MW688.01 g/mol
LogP12.59
Rot. Bonds27

About 3-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxybenzonitrile

3-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxybenzonitrile (PubChem CID 167477562) has the molecular formula C47H61NO3 and a molecular weight of 688.01 g/mol. Its IUPAC name is 3-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxybenzonitrile
PubChem CID167477562
Molecular FormulaC47H61NO3
Molecular Weight688.01 g/mol
Exact Mass687.47
IUPAC Name3-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxybenzonitrile
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1cccc(C#N)c1
InChIInChI=1S/C47H61NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-36-49-39-46(51-45-35-27-28-41(37-45)38-48)40-50-47(42-29-20-17-21-30-42,43-31-22-18-23-32-43)44-33-24-19-25-34-44/h17-25,27-35,37,46H,2-16,26,36,39-40H2,1H3/t46-/m1/s1
InChIKeyLLABAPWNRHBUHR-YACUFSJGSA-N
XLogP12.59
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.01
LogP ≤ 512.59
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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Related Compounds

[(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene
CID 154476961
1-isocyano-4-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxy-2-propan-2-yloxybenzene
CID 168831350
methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate
CID 70521222
[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-octadecoxypropan-2-yl]oxy-dimethylphosphane
CID 118667700
7-(2-methoxy-3-trityloxypropoxy)heptanenitrile
CID 10253601
(2-chlorophenyl) [(2R)-2-(3-cyanophenoxy)-3-octadecoxypropyl] methyl phosphate
CID 175858539
(2R)-1-octoxy-3-trityloxypropan-2-ol
CID 67230477
1-tetradecoxy-3-trityloxypropan-2-ol
CID 12896847
(2R)-1-icosoxy-3-trityloxypropan-2-ol
CID 67327008
carbamic acid;1-octadecoxy-3-trityloxypropan-2-ol
CID 71409528
[[(2R)-3-hexadecoxy-2-hex-3-enoxypropoxy]-diphenylmethyl]benzene
CID 67327525
(2R)-1-hexadecoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol
CID 14260773

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxybenzonitrile?
The IUPAC name of 3-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxybenzonitrile (CID 167477562) is 3-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 3-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxybenzonitrile?
The canonical SMILES for 3-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxybenzonitrile is CCCCCCCCCCCCCCCCCCOC[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1cccc(C#N)c1.
What is the InChIKey of 3-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxybenzonitrile?
The InChIKey is LLABAPWNRHBUHR-YACUFSJGSA-N. The full InChI is InChI=1S/C47H61NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-36-49-39-46(51-45-35-27-28-41(37-45)38-48)40-50-47(42-29-20-17-21-30-42,43-31-22-18-23-32-43)44-33-24-19-25-34-44/h17-25,27-35,37,46H,2-16,26,36,39-40H2,1H3/t46-/m1/s1.
What are the key properties of 3-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxybenzonitrile?
3-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxybenzonitrile has a molecular weight of 688.01 g/mol, XLogP of 12.59, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 167477562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).