4-hexoxy-1-[4-hexoxy-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]benzene

C60H86O3 — CID 70528018

IUPAC4-hexoxy-1-[4-hexoxy-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]benzene
SMILESCCCCCCOc1ccc(Oc2ccc(OCCCCCC)cc2Cc2ccc(C3CCC(CCCCC)CC3)cc2)c(Cc2ccc(C3CCC(CCCCC)CC3)cc2)c1
InChIInChI=1S/C60H86O3/c1-5-9-13-17-41-61-57-37-39-59(55(45-57)43-49-25-33-53(34-26-49)51-29-21-47(22-30-51)19-15-11-7-3)63-60-40-38-58(62-42-18-14-10-6-2)46-56(60)44-50-27-35-54(36-28-50)52-31-23-48(24-32-52)20-16-12-8-4/h25-28,33-40,45-48,51-52H,5-24,29-32,41-44H2,1-4H3
InChIKeyQPFXAVWLKBGCQL-UHFFFAOYSA-N
MW855.34 g/mol
LogP18.29
Rot. Bonds28

About 4-hexoxy-1-[4-hexoxy-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]benzene

4-hexoxy-1-[4-hexoxy-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]benzene (PubChem CID 70528018) has the molecular formula C60H86O3 and a molecular weight of 855.34 g/mol. Its IUPAC name is 4-hexoxy-1-[4-hexoxy-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]benzene.

Molecular Properties

Compound Name4-hexoxy-1-[4-hexoxy-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]benzene
PubChem CID70528018
Molecular FormulaC60H86O3
Molecular Weight855.34 g/mol
Exact Mass854.66
IUPAC Name4-hexoxy-1-[4-hexoxy-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]benzene
SMILESCCCCCCOc1ccc(Oc2ccc(OCCCCCC)cc2Cc2ccc(C3CCC(CCCCC)CC3)cc2)c(Cc2ccc(C3CCC(CCCCC)CC3)cc2)c1
InChIInChI=1S/C60H86O3/c1-5-9-13-17-41-61-57-37-39-59(55(45-57)43-49-25-33-53(34-26-49)51-29-21-47(22-30-51)19-15-11-7-3)63-60-40-38-58(62-42-18-14-10-6-2)46-56(60)44-50-27-35-54(36-28-50)52-31-23-48(24-32-52)20-16-12-8-4/h25-28,33-40,45-48,51-52H,5-24,29-32,41-44H2,1-4H3
InChIKeyQPFXAVWLKBGCQL-UHFFFAOYSA-N
XLogP18.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.34
LogP ≤ 518.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-1-[4-butyl-2-[[4-(4-butylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-butylcyclohexyl)phenyl]methyl]benzene
CID 70529669
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene
CID 54111085
2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-1-[2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-4-pentylphenoxy]-4-pentylbenzene
CID 70527987
9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol
CID 102302760

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-1-[4-hexoxy-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]benzene?
The IUPAC name of 4-hexoxy-1-[4-hexoxy-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]benzene (CID 70528018) is 4-hexoxy-1-[4-hexoxy-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]benzene.
What is the SMILES notation for 4-hexoxy-1-[4-hexoxy-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]benzene?
The canonical SMILES for 4-hexoxy-1-[4-hexoxy-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]benzene is CCCCCCOc1ccc(Oc2ccc(OCCCCCC)cc2Cc2ccc(C3CCC(CCCCC)CC3)cc2)c(Cc2ccc(C3CCC(CCCCC)CC3)cc2)c1.
What is the InChIKey of 4-hexoxy-1-[4-hexoxy-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]benzene?
The InChIKey is QPFXAVWLKBGCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H86O3/c1-5-9-13-17-41-61-57-37-39-59(55(45-57)43-49-25-33-53(34-26-49)51-29-21-47(22-30-51)19-15-11-7-3)63-60-40-38-58(62-42-18-14-10-6-2)46-56(60)44-50-27-35-54(36-28-50)52-31-23-48(24-32-52)20-16-12-8-4/h25-28,33-40,45-48,51-52H,5-24,29-32,41-44H2,1-4H3.
What are the key properties of 4-hexoxy-1-[4-hexoxy-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]benzene?
4-hexoxy-1-[4-hexoxy-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]benzene has a molecular weight of 855.34 g/mol, XLogP of 18.29, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-1-[4-hexoxy-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]benzene is sourced from PubChem (CID 70528018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).