[(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene

C46H62O3 — CID 154476961

IUPAC[(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene
SMILESCCCCCCCCCCCCCCCCCCOCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccccc1
InChIInChI=1S/C46H62O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-38-47-39-45(49-44-36-27-20-28-37-44)40-48-46(41-30-21-17-22-31-41,42-32-23-18-24-33-42)43-34-25-19-26-35-43/h17-28,30-37,45H,2-16,29,38-40H2,1H3
InChIKeyGKXDLTGDLGQMFI-UHFFFAOYSA-N
MW663.00 g/mol
LogP12.72
Rot. Bonds27

About [(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene

[(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene (PubChem CID 154476961) has the molecular formula C46H62O3 and a molecular weight of 663.00 g/mol. Its IUPAC name is [(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene.

Molecular Properties

Compound Name[(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene
PubChem CID154476961
Molecular FormulaC46H62O3
Molecular Weight663.00 g/mol
Exact Mass662.47
IUPAC Name[(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene
SMILESCCCCCCCCCCCCCCCCCCOCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccccc1
InChIInChI=1S/C46H62O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-38-47-39-45(49-44-36-27-20-28-37-44)40-48-46(41-30-21-17-22-31-41,42-32-23-18-24-33-42)43-34-25-19-26-35-43/h17-28,30-37,45H,2-16,29,38-40H2,1H3
InChIKeyGKXDLTGDLGQMFI-UHFFFAOYSA-N
XLogP12.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.00
LogP ≤ 512.72
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'}

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Related Compounds

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
methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate
CID 70521222
[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-octadecoxypropan-2-yl]oxy-dimethylphosphane
CID 118667700
1-isocyano-4-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxy-2-propan-2-yloxybenzene
CID 168831350
[[(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
carbamic acid;1-octadecoxy-3-trityloxypropan-2-ol
CID 71409528
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 [(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene?
The IUPAC name of [(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene (CID 154476961) is [(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene.
What is the SMILES notation for [(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene?
The canonical SMILES for [(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene is CCCCCCCCCCCCCCCCCCOCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccccc1.
What is the InChIKey of [(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene?
The InChIKey is GKXDLTGDLGQMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-38-47-39-45(49-44-36-27-20-28-37-44)40-48-46(41-30-21-17-22-31-41,42-32-23-18-24-33-42)43-34-25-19-26-35-43/h17-28,30-37,45H,2-16,29,38-40H2,1H3.
What are the key properties of [(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene?
[(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene has a molecular weight of 663.00 g/mol, XLogP of 12.72, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene is sourced from PubChem (CID 154476961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).