[2-[3-[4-[[4-[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropoxy]phenyl]-[4-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propoxy]phenyl]methyl]phenoxy]-2-hydroxypropoxy]-4-octoxyphenyl]-phenylmethanone

C91H106O15 — CID 59269946

IUPAC[2-[3-[4-[[4-[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropoxy]phenyl]-[4-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propoxy]phenyl]methyl]phenoxy]-2-hydroxypropoxy]-4-octoxyphenyl]-phenylmethanone
SMILESCCCCCCCCOc1ccc(C(=O)c2ccccc2OCC(O)COc2ccc(C(c3ccc(OCC(O)COc4cc(OCCCCCCCC)ccc4C(=O)c4ccccc4)cc3)c3ccc(OCC(O)COc4cc(OCCCCCCCC)ccc4C(=O)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C91H106O15/c1-4-7-10-13-16-27-56-98-76-50-42-72(43-51-76)91(97)82-34-25-26-35-85(82)104-64-73(92)61-101-77-44-36-67(37-45-77)88(68-38-46-78(47-39-68)102-62-74(93)65-105-86-59-80(99-57-28-17-14-11-8-5-2)52-54-83(86)89(95)70-30-21-19-22-31-70)69-40-48-79(49-41-69)103-63-75(94)66-106-87-60-81(100-58-29-18-15-12-9-6-3)53-55-84(87)90(96)71-32-23-20-24-33-71/h19-26,30-55,59-60,73-75,88,92-94H,4-18,27-29,56-58,61-66H2,1-3H3
InChIKeyVFJNVDSAPRTKJK-UHFFFAOYSA-N
MW1439.83 g/mol
LogP19.23
Rot. Bonds51

About [2-[3-[4-[[4-[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropoxy]phenyl]-[4-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propoxy]phenyl]methyl]phenoxy]-2-hydroxypropoxy]-4-octoxyphenyl]-phenylmethanone

[2-[3-[4-[[4-[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropoxy]phenyl]-[4-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propoxy]phenyl]methyl]phenoxy]-2-hydroxypropoxy]-4-octoxyphenyl]-phenylmethanone (PubChem CID 59269946) has the molecular formula C91H106O15 and a molecular weight of 1439.83 g/mol. Its IUPAC name is [2-[3-[4-[[4-[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropoxy]phenyl]-[4-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propoxy]phenyl]methyl]phenoxy]-2-hydroxypropoxy]-4-octoxyphenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[3-[4-[[4-[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropoxy]phenyl]-[4-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propoxy]phenyl]methyl]phenoxy]-2-hydroxypropoxy]-4-octoxyphenyl]-phenylmethanone
PubChem CID59269946
Molecular FormulaC91H106O15
Molecular Weight1439.83 g/mol
Exact Mass1438.75
IUPAC Name[2-[3-[4-[[4-[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropoxy]phenyl]-[4-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propoxy]phenyl]methyl]phenoxy]-2-hydroxypropoxy]-4-octoxyphenyl]-phenylmethanone
SMILESCCCCCCCCOc1ccc(C(=O)c2ccccc2OCC(O)COc2ccc(C(c3ccc(OCC(O)COc4cc(OCCCCCCCC)ccc4C(=O)c4ccccc4)cc3)c3ccc(OCC(O)COc4cc(OCCCCCCCC)ccc4C(=O)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C91H106O15/c1-4-7-10-13-16-27-56-98-76-50-42-72(43-51-76)91(97)82-34-25-26-35-85(82)104-64-73(92)61-101-77-44-36-67(37-45-77)88(68-38-46-78(47-39-68)102-62-74(93)65-105-86-59-80(99-57-28-17-14-11-8-5-2)52-54-83(86)89(95)70-30-21-19-22-31-70)69-40-48-79(49-41-69)103-63-75(94)66-106-87-60-81(100-58-29-18-15-12-9-6-3)53-55-84(87)90(96)71-32-23-20-24-33-71/h19-26,30-55,59-60,73-75,88,92-94H,4-18,27-29,56-58,61-66H2,1-3H3
InChIKeyVFJNVDSAPRTKJK-UHFFFAOYSA-N
XLogP19.23
TPSA194.97 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds51
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001439.83
LogP ≤ 519.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [2-[3-[4-[[4-[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropoxy]phenyl]-[4-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propoxy]phenyl]methyl]phenoxy]-2-hydroxypropoxy]-4-octoxyphenyl]-phenylmethanone with MolForge

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Related Compounds

1,3-bis[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropyl]-5-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propyl]-1,3,5-triazinane-2,4,6-trione
CID 59269944
[2-(2-hydroxydodecoxy)phenyl]-phenylmethanone
CID 54446006
[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone
CID 57009230
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
4-benzoyl-3-butoxybenzoic acid
CID 21440121
[2-[tert-butyl(dimethyl)silyl]oxy-4-octoxyphenyl]-phenylmethanone
CID 171060871
[4-[3-[8-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]octoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone
CID 18380077
(2-butoxy-4-methoxyphenyl)-phenylmethanone
CID 18335918
dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 174965909
(2-tert-butyl-4-octoxyphenyl)-phenylmethanone
CID 151939018
sodium 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid
CID 23618020

Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-[[4-[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropoxy]phenyl]-[4-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propoxy]phenyl]methyl]phenoxy]-2-hydroxypropoxy]-4-octoxyphenyl]-phenylmethanone?
The IUPAC name of [2-[3-[4-[[4-[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropoxy]phenyl]-[4-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propoxy]phenyl]methyl]phenoxy]-2-hydroxypropoxy]-4-octoxyphenyl]-phenylmethanone (CID 59269946) is [2-[3-[4-[[4-[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropoxy]phenyl]-[4-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propoxy]phenyl]methyl]phenoxy]-2-hydroxypropoxy]-4-octoxyphenyl]-phenylmethanone.
What is the SMILES notation for [2-[3-[4-[[4-[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropoxy]phenyl]-[4-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propoxy]phenyl]methyl]phenoxy]-2-hydroxypropoxy]-4-octoxyphenyl]-phenylmethanone?
The canonical SMILES for [2-[3-[4-[[4-[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropoxy]phenyl]-[4-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propoxy]phenyl]methyl]phenoxy]-2-hydroxypropoxy]-4-octoxyphenyl]-phenylmethanone is CCCCCCCCOc1ccc(C(=O)c2ccccc2OCC(O)COc2ccc(C(c3ccc(OCC(O)COc4cc(OCCCCCCCC)ccc4C(=O)c4ccccc4)cc3)c3ccc(OCC(O)COc4cc(OCCCCCCCC)ccc4C(=O)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of [2-[3-[4-[[4-[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropoxy]phenyl]-[4-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propoxy]phenyl]methyl]phenoxy]-2-hydroxypropoxy]-4-octoxyphenyl]-phenylmethanone?
The InChIKey is VFJNVDSAPRTKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H106O15/c1-4-7-10-13-16-27-56-98-76-50-42-72(43-51-76)91(97)82-34-25-26-35-85(82)104-64-73(92)61-101-77-44-36-67(37-45-77)88(68-38-46-78(47-39-68)102-62-74(93)65-105-86-59-80(99-57-28-17-14-11-8-5-2)52-54-83(86)89(95)70-30-21-19-22-31-70)69-40-48-79(49-41-69)103-63-75(94)66-106-87-60-81(100-58-29-18-15-12-9-6-3)53-55-84(87)90(96)71-32-23-20-24-33-71/h19-26,30-55,59-60,73-75,88,92-94H,4-18,27-29,56-58,61-66H2,1-3H3.
What are the key properties of [2-[3-[4-[[4-[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropoxy]phenyl]-[4-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propoxy]phenyl]methyl]phenoxy]-2-hydroxypropoxy]-4-octoxyphenyl]-phenylmethanone?
[2-[3-[4-[[4-[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropoxy]phenyl]-[4-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propoxy]phenyl]methyl]phenoxy]-2-hydroxypropoxy]-4-octoxyphenyl]-phenylmethanone has a molecular weight of 1439.83 g/mol, XLogP of 19.23, 51 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[4-[[4-[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropoxy]phenyl]-[4-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propoxy]phenyl]methyl]phenoxy]-2-hydroxypropoxy]-4-octoxyphenyl]-phenylmethanone is sourced from PubChem (CID 59269946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).