7-(2-methoxy-3-trityloxypropoxy)heptanenitrile

C30H35NO3 — CID 10253601

IUPAC7-(2-methoxy-3-trityloxypropoxy)heptanenitrile
SMILESCOC(COCCCCCCC#N)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35NO3/c1-32-29(24-33-23-15-4-2-3-14-22-31)25-34-30(26-16-8-5-9-17-26,27-18-10-6-11-19-27)28-20-12-7-13-21-28/h5-13,16-21,29H,2-4,14-15,23-25H2,1H3
InChIKeyNHVDAMLSZWUUCS-UHFFFAOYSA-N
MW457.61 g/mol
LogP6.50
Rot. Bonds15

About 7-(2-methoxy-3-trityloxypropoxy)heptanenitrile

7-(2-methoxy-3-trityloxypropoxy)heptanenitrile (PubChem CID 10253601) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is 7-(2-methoxy-3-trityloxypropoxy)heptanenitrile.

Molecular Properties

Compound Name7-(2-methoxy-3-trityloxypropoxy)heptanenitrile
PubChem CID10253601
Molecular FormulaC30H35NO3
Molecular Weight457.61 g/mol
Exact Mass457.26
IUPAC Name7-(2-methoxy-3-trityloxypropoxy)heptanenitrile
SMILESCOC(COCCCCCCC#N)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35NO3/c1-32-29(24-33-23-15-4-2-3-14-22-31)25-34-30(26-16-8-5-9-17-26,27-18-10-6-11-19-27)28-20-12-7-13-21-28/h5-13,16-21,29H,2-4,14-15,23-25H2,1H3
InChIKeyNHVDAMLSZWUUCS-UHFFFAOYSA-N
XLogP6.50
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 56.50
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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Related Compounds

[(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene
CID 154476961
methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate
CID 70521222
3-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxybenzonitrile
CID 167477562
(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
[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-octadecoxypropan-2-yl]oxy-dimethylphosphane
CID 118667700
[[(2S)-2-methoxypent-4-ynoxy]-diphenylmethyl]benzene
CID 12026980
[[(2R)-3-hexadecoxy-2-hex-3-enoxypropoxy]-diphenylmethyl]benzene
CID 67327525
(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropane-2-thiol
CID 10051358
(2R)-1-hexadecoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol
CID 14260773
1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 68663211

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxy-3-trityloxypropoxy)heptanenitrile?
The IUPAC name of 7-(2-methoxy-3-trityloxypropoxy)heptanenitrile (CID 10253601) is 7-(2-methoxy-3-trityloxypropoxy)heptanenitrile.
What is the SMILES notation for 7-(2-methoxy-3-trityloxypropoxy)heptanenitrile?
The canonical SMILES for 7-(2-methoxy-3-trityloxypropoxy)heptanenitrile is COC(COCCCCCCC#N)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 7-(2-methoxy-3-trityloxypropoxy)heptanenitrile?
The InChIKey is NHVDAMLSZWUUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO3/c1-32-29(24-33-23-15-4-2-3-14-22-31)25-34-30(26-16-8-5-9-17-26,27-18-10-6-11-19-27)28-20-12-7-13-21-28/h5-13,16-21,29H,2-4,14-15,23-25H2,1H3.
What are the key properties of 7-(2-methoxy-3-trityloxypropoxy)heptanenitrile?
7-(2-methoxy-3-trityloxypropoxy)heptanenitrile has a molecular weight of 457.61 g/mol, XLogP of 6.50, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxy-3-trityloxypropoxy)heptanenitrile is sourced from PubChem (CID 10253601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).