2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-1-[2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-4-pentylphenoxy]-4-pentylbenzene

C52H70O — CID 70527987

IUPAC2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-1-[2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-4-pentylphenoxy]-4-pentylbenzene
SMILESCCCCCc1ccc(Oc2ccc(CCCCC)cc2Cc2ccc(C3CCC(CC)CC3)cc2)c(Cc2ccc(C3CCC(CC)CC3)cc2)c1
InChIInChI=1S/C52H70O/c1-5-9-11-13-41-23-33-51(49(35-41)37-43-19-29-47(30-20-43)45-25-15-39(7-3)16-26-45)53-52-34-24-42(14-12-10-6-2)36-50(52)38-44-21-31-48(32-22-44)46-27-17-40(8-4)18-28-46/h19-24,29-36,39-40,45-46H,5-18,25-28,37-38H2,1-4H3
InChIKeyLNCUYLYDEDMXEU-UHFFFAOYSA-N
MW711.13 g/mol
LogP15.49
Rot. Bonds18

About 2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-1-[2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-4-pentylphenoxy]-4-pentylbenzene

2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-1-[2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-4-pentylphenoxy]-4-pentylbenzene (PubChem CID 70527987) has the molecular formula C52H70O and a molecular weight of 711.13 g/mol. Its IUPAC name is 2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-1-[2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-4-pentylphenoxy]-4-pentylbenzene.

Molecular Properties

Compound Name2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-1-[2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-4-pentylphenoxy]-4-pentylbenzene
PubChem CID70527987
Molecular FormulaC52H70O
Molecular Weight711.13 g/mol
Exact Mass710.54
IUPAC Name2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-1-[2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-4-pentylphenoxy]-4-pentylbenzene
SMILESCCCCCc1ccc(Oc2ccc(CCCCC)cc2Cc2ccc(C3CCC(CC)CC3)cc2)c(Cc2ccc(C3CCC(CC)CC3)cc2)c1
InChIInChI=1S/C52H70O/c1-5-9-11-13-41-23-33-51(49(35-41)37-43-19-29-47(30-20-43)45-25-15-39(7-3)16-26-45)53-52-34-24-42(14-12-10-6-2)36-50(52)38-44-21-31-48(32-22-44)46-27-17-40(8-4)18-28-46/h19-24,29-36,39-40,45-46H,5-18,25-28,37-38H2,1-4H3
InChIKeyLNCUYLYDEDMXEU-UHFFFAOYSA-N
XLogP15.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.13
LogP ≤ 515.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-1-[2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-4-pentylphenoxy]-4-pentylbenzene with MolForge

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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-ethylcyclohexyl)-4-pentylbenzene
CID 20683439
1-(4-ethylcyclohexyl)-4-nonylbenzene
CID 20683410
4-hexoxy-1-[4-hexoxy-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]benzene
CID 70528018
5-pentyl-2-[4-[[5-pentyl-2-[4-pentyl-2-[[4-(5-pentylpyrimidin-2-yl)cyclohexyl]methyl]phenoxy]phenyl]methyl]cyclohexyl]pyrimidine
CID 70402220
5-nonyl-2-[4-[[2-[2-[[4-(5-nonylpyrimidin-2-yl)cyclohexyl]methyl]-4-pentylphenoxy]-5-pentylphenyl]methyl]cyclohexyl]pyrimidine
CID 88638227
1-pentyl-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 20677014
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 162428601
[4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate
CID 23334649
(4-heptylphenyl) 4-(4-ethylcyclohexyl)benzoate
CID 23334865
[4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate
CID 23334828

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-1-[2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-4-pentylphenoxy]-4-pentylbenzene?
The IUPAC name of 2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-1-[2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-4-pentylphenoxy]-4-pentylbenzene (CID 70527987) is 2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-1-[2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-4-pentylphenoxy]-4-pentylbenzene.
What is the SMILES notation for 2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-1-[2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-4-pentylphenoxy]-4-pentylbenzene?
The canonical SMILES for 2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-1-[2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-4-pentylphenoxy]-4-pentylbenzene is CCCCCc1ccc(Oc2ccc(CCCCC)cc2Cc2ccc(C3CCC(CC)CC3)cc2)c(Cc2ccc(C3CCC(CC)CC3)cc2)c1.
What is the InChIKey of 2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-1-[2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-4-pentylphenoxy]-4-pentylbenzene?
The InChIKey is LNCUYLYDEDMXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H70O/c1-5-9-11-13-41-23-33-51(49(35-41)37-43-19-29-47(30-20-43)45-25-15-39(7-3)16-26-45)53-52-34-24-42(14-12-10-6-2)36-50(52)38-44-21-31-48(32-22-44)46-27-17-40(8-4)18-28-46/h19-24,29-36,39-40,45-46H,5-18,25-28,37-38H2,1-4H3.
What are the key properties of 2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-1-[2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-4-pentylphenoxy]-4-pentylbenzene?
2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-1-[2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-4-pentylphenoxy]-4-pentylbenzene has a molecular weight of 711.13 g/mol, XLogP of 15.49, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-1-[2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-4-pentylphenoxy]-4-pentylbenzene is sourced from PubChem (CID 70527987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).