1-isocyano-4-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxy-2-propan-2-yloxybenzene

C50H67NO4 — CID 168831350

IUPAC1-isocyano-4-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxy-2-propan-2-yloxybenzene
SMILES[C-]#[N+]c1ccc(O[C@H](COCCCCCCCCCCCCCCCCCC)COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1OC(C)C
InChIInChI=1S/C50H67NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-38-52-40-47(55-46-36-37-48(51-4)49(39-46)54-42(2)3)41-53-50(43-30-23-20-24-31-43,44-32-25-21-26-33-44)45-34-27-22-28-35-45/h20-28,30-37,39,42,47H,5-19,29,38,40-41H2,1-3H3/t47-/m1/s1
InChIKeyXFHLFGBVPHURPL-QZNUWAOFSA-N
MW746.09 g/mol
LogP14.06
Rot. Bonds29

About 1-isocyano-4-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxy-2-propan-2-yloxybenzene

1-isocyano-4-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxy-2-propan-2-yloxybenzene (PubChem CID 168831350) has the molecular formula C50H67NO4 and a molecular weight of 746.09 g/mol. Its IUPAC name is 1-isocyano-4-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxy-2-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-isocyano-4-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxy-2-propan-2-yloxybenzene
PubChem CID168831350
Molecular FormulaC50H67NO4
Molecular Weight746.09 g/mol
Exact Mass745.51
IUPAC Name1-isocyano-4-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxy-2-propan-2-yloxybenzene
SMILES[C-]#[N+]c1ccc(O[C@H](COCCCCCCCCCCCCCCCCCC)COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1OC(C)C
InChIInChI=1S/C50H67NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-38-52-40-47(55-46-36-37-48(51-4)49(39-46)54-42(2)3)41-53-50(43-30-23-20-24-31-43,44-32-25-21-26-33-44)45-34-27-22-28-35-45/h20-28,30-37,39,42,47H,5-19,29,38,40-41H2,1-3H3/t47-/m1/s1
InChIKeyXFHLFGBVPHURPL-QZNUWAOFSA-N
XLogP14.06
TPSA41.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.09
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-isocyano-4-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxy-2-propan-2-yloxybenzene with MolForge

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Related Compounds

[(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene
CID 154476961
3-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxybenzonitrile
CID 167477562
(2S)-2-(4-isocyano-3-methoxy-5-methylphenoxy)-3-octadecoxypropan-1-ol;(2R)-1-octadecoxy-3-trityloxypropan-2-ol
CID 164953739
methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate
CID 70521222
[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-octadecoxypropan-2-yl]oxy-dimethylphosphane
CID 118667700
(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
(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropane-2-thiol
CID 10051358
(2R)-1-hexadecoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol
CID 14260773
carbamic acid;1-octadecoxy-3-trityloxypropan-2-ol
CID 71409528
[[(2R)-3-hexadecoxy-2-hex-3-enoxypropoxy]-diphenylmethyl]benzene
CID 67327525

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-4-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxy-2-propan-2-yloxybenzene?
The IUPAC name of 1-isocyano-4-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxy-2-propan-2-yloxybenzene (CID 168831350) is 1-isocyano-4-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxy-2-propan-2-yloxybenzene.
What is the SMILES notation for 1-isocyano-4-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxy-2-propan-2-yloxybenzene?
The canonical SMILES for 1-isocyano-4-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxy-2-propan-2-yloxybenzene is [C-]#[N+]c1ccc(O[C@H](COCCCCCCCCCCCCCCCCCC)COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1OC(C)C.
What is the InChIKey of 1-isocyano-4-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxy-2-propan-2-yloxybenzene?
The InChIKey is XFHLFGBVPHURPL-QZNUWAOFSA-N. The full InChI is InChI=1S/C50H67NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-38-52-40-47(55-46-36-37-48(51-4)49(39-46)54-42(2)3)41-53-50(43-30-23-20-24-31-43,44-32-25-21-26-33-44)45-34-27-22-28-35-45/h20-28,30-37,39,42,47H,5-19,29,38,40-41H2,1-3H3/t47-/m1/s1.
What are the key properties of 1-isocyano-4-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxy-2-propan-2-yloxybenzene?
1-isocyano-4-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxy-2-propan-2-yloxybenzene has a molecular weight of 746.09 g/mol, XLogP of 14.06, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-4-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxy-2-propan-2-yloxybenzene is sourced from PubChem (CID 168831350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).