[2-(octadecoxymethyl)prop-2-enoxy-diphenylmethyl]benzene

C41H58O2 — CID 168831330

IUPAC[2-(octadecoxymethyl)prop-2-enoxy-diphenylmethyl]benzene
SMILESC=C(COCCCCCCCCCCCCCCCCCC)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-34-42-35-37(2)36-43-41(38-28-21-18-22-29-38,39-30-23-19-24-31-39)40-32-25-20-26-33-40/h18-26,28-33H,2-17,27,34-36H2,1H3
InChIKeyHUIGRLHZGYPPRW-UHFFFAOYSA-N
MW582.91 g/mol
LogP11.83
Rot. Bonds25

About [2-(octadecoxymethyl)prop-2-enoxy-diphenylmethyl]benzene

[2-(octadecoxymethyl)prop-2-enoxy-diphenylmethyl]benzene (PubChem CID 168831330) has the molecular formula C41H58O2 and a molecular weight of 582.91 g/mol. Its IUPAC name is [2-(octadecoxymethyl)prop-2-enoxy-diphenylmethyl]benzene.

Molecular Properties

Compound Name[2-(octadecoxymethyl)prop-2-enoxy-diphenylmethyl]benzene
PubChem CID168831330
Molecular FormulaC41H58O2
Molecular Weight582.91 g/mol
Exact Mass582.44
IUPAC Name[2-(octadecoxymethyl)prop-2-enoxy-diphenylmethyl]benzene
SMILESC=C(COCCCCCCCCCCCCCCCCCC)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-34-42-35-37(2)36-43-41(38-28-21-18-22-29-38,39-30-23-19-24-31-39)40-32-25-20-26-33-40/h18-26,28-33H,2-17,27,34-36H2,1H3
InChIKeyHUIGRLHZGYPPRW-UHFFFAOYSA-N
XLogP11.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.91
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hexadecoxy-3-trityloxypropan-2-one
CID 21299162
1-[2-(heptoxymethyl)prop-2-enoxy]heptane
CID 138543680
2-(6-trityloxyhexoxymethyl)henicos-1-en-3-yl carbamate
CID 70441139
1-tetradecoxy-3-trityloxypropan-2-ol
CID 12896847
(2R)-1-octoxy-3-trityloxypropan-2-ol
CID 67230477
(2R)-1-icosoxy-3-trityloxypropan-2-ol
CID 67327008
3-pentoxyprop-1-en-2-ylbenzene
CID 174460660
2-(6-trityloxyhexoxymethyl)but-2-en-1-ol
CID 70439044
[(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene
CID 154476961
carbamic acid;1-octadecoxy-3-trityloxypropan-2-ol
CID 71409528
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate
CID 70521222

Frequently Asked Questions

What is the IUPAC name of [2-(octadecoxymethyl)prop-2-enoxy-diphenylmethyl]benzene?
The IUPAC name of [2-(octadecoxymethyl)prop-2-enoxy-diphenylmethyl]benzene (CID 168831330) is [2-(octadecoxymethyl)prop-2-enoxy-diphenylmethyl]benzene.
What is the SMILES notation for [2-(octadecoxymethyl)prop-2-enoxy-diphenylmethyl]benzene?
The canonical SMILES for [2-(octadecoxymethyl)prop-2-enoxy-diphenylmethyl]benzene is C=C(COCCCCCCCCCCCCCCCCCC)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(octadecoxymethyl)prop-2-enoxy-diphenylmethyl]benzene?
The InChIKey is HUIGRLHZGYPPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-34-42-35-37(2)36-43-41(38-28-21-18-22-29-38,39-30-23-19-24-31-39)40-32-25-20-26-33-40/h18-26,28-33H,2-17,27,34-36H2,1H3.
What are the key properties of [2-(octadecoxymethyl)prop-2-enoxy-diphenylmethyl]benzene?
[2-(octadecoxymethyl)prop-2-enoxy-diphenylmethyl]benzene has a molecular weight of 582.91 g/mol, XLogP of 11.83, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(octadecoxymethyl)prop-2-enoxy-diphenylmethyl]benzene is sourced from PubChem (CID 168831330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).