4-butyl-1-[4-butyl-2-[[4-(4-butylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-butylcyclohexyl)phenyl]methyl]benzene

C54H74O — CID 70529669

IUPAC4-butyl-1-[4-butyl-2-[[4-(4-butylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-butylcyclohexyl)phenyl]methyl]benzene
SMILESCCCCc1ccc(Oc2ccc(CCCC)cc2Cc2ccc(C3CCC(CCCC)CC3)cc2)c(Cc2ccc(C3CCC(CCCC)CC3)cc2)c1
InChIInChI=1S/C54H74O/c1-5-9-13-41-17-27-47(28-18-41)49-31-21-45(22-32-49)39-51-37-43(15-11-7-3)25-35-53(51)55-54-36-26-44(16-12-8-4)38-52(54)40-46-23-33-50(34-24-46)48-29-19-42(20-30-48)14-10-6-2/h21-26,31-38,41-42,47-48H,5-20,27-30,39-40H2,1-4H3
InChIKeyGRLKMVPSVNJKGB-UHFFFAOYSA-N
MW739.18 g/mol
LogP16.27
Rot. Bonds20

About 4-butyl-1-[4-butyl-2-[[4-(4-butylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-butylcyclohexyl)phenyl]methyl]benzene

4-butyl-1-[4-butyl-2-[[4-(4-butylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-butylcyclohexyl)phenyl]methyl]benzene (PubChem CID 70529669) has the molecular formula C54H74O and a molecular weight of 739.18 g/mol. Its IUPAC name is 4-butyl-1-[4-butyl-2-[[4-(4-butylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-butylcyclohexyl)phenyl]methyl]benzene.

Molecular Properties

Compound Name4-butyl-1-[4-butyl-2-[[4-(4-butylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-butylcyclohexyl)phenyl]methyl]benzene
PubChem CID70529669
Molecular FormulaC54H74O
Molecular Weight739.18 g/mol
Exact Mass738.57
IUPAC Name4-butyl-1-[4-butyl-2-[[4-(4-butylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-butylcyclohexyl)phenyl]methyl]benzene
SMILESCCCCc1ccc(Oc2ccc(CCCC)cc2Cc2ccc(C3CCC(CCCC)CC3)cc2)c(Cc2ccc(C3CCC(CCCC)CC3)cc2)c1
InChIInChI=1S/C54H74O/c1-5-9-13-41-17-27-47(28-18-41)49-31-21-45(22-32-49)39-51-37-43(15-11-7-3)25-35-53(51)55-54-36-26-44(16-12-8-4)38-52(54)40-46-23-33-50(34-24-46)48-29-19-42(20-30-48)14-10-6-2/h21-26,31-38,41-42,47-48H,5-20,27-30,39-40H2,1-4H3
InChIKeyGRLKMVPSVNJKGB-UHFFFAOYSA-N
XLogP16.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.18
LogP ≤ 516.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-butyl-1-[4-butyl-2-[[4-(4-butylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-butylcyclohexyl)phenyl]methyl]benzene with MolForge

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Related Compounds

2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-1-[2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-4-pentylphenoxy]-4-pentylbenzene
CID 70527987
4-hexoxy-1-[4-hexoxy-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-pentylcyclohexyl)phenyl]methyl]benzene
CID 70528018
4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 162428601
6-butyl-2-[4-(4-butylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849519
4-[[4-(4-butylcyclohexyl)phenyl]methyl]-2-fluoro-1-(trifluoromethoxy)benzene
CID 139748632
2-(4-butylcyclohexyl)-6-propylnaphthalene
CID 20500444
1-butyl-4-[[4-(4-butylcyclohexyl)phenyl]sulfanylmethyl]benzene
CID 54025761
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
2-[[4-(4-methylcyclohexyl)phenyl]methyl]-1-[2-[[4-(4-methylcyclohexyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-4-(2,2,2-trifluoroethoxymethyl)benzene
CID 139813623
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
1-pentyl-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 20677014

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[4-butyl-2-[[4-(4-butylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-butylcyclohexyl)phenyl]methyl]benzene?
The IUPAC name of 4-butyl-1-[4-butyl-2-[[4-(4-butylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-butylcyclohexyl)phenyl]methyl]benzene (CID 70529669) is 4-butyl-1-[4-butyl-2-[[4-(4-butylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-butylcyclohexyl)phenyl]methyl]benzene.
What is the SMILES notation for 4-butyl-1-[4-butyl-2-[[4-(4-butylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-butylcyclohexyl)phenyl]methyl]benzene?
The canonical SMILES for 4-butyl-1-[4-butyl-2-[[4-(4-butylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-butylcyclohexyl)phenyl]methyl]benzene is CCCCc1ccc(Oc2ccc(CCCC)cc2Cc2ccc(C3CCC(CCCC)CC3)cc2)c(Cc2ccc(C3CCC(CCCC)CC3)cc2)c1.
What is the InChIKey of 4-butyl-1-[4-butyl-2-[[4-(4-butylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-butylcyclohexyl)phenyl]methyl]benzene?
The InChIKey is GRLKMVPSVNJKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H74O/c1-5-9-13-41-17-27-47(28-18-41)49-31-21-45(22-32-49)39-51-37-43(15-11-7-3)25-35-53(51)55-54-36-26-44(16-12-8-4)38-52(54)40-46-23-33-50(34-24-46)48-29-19-42(20-30-48)14-10-6-2/h21-26,31-38,41-42,47-48H,5-20,27-30,39-40H2,1-4H3.
What are the key properties of 4-butyl-1-[4-butyl-2-[[4-(4-butylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-butylcyclohexyl)phenyl]methyl]benzene?
4-butyl-1-[4-butyl-2-[[4-(4-butylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-butylcyclohexyl)phenyl]methyl]benzene has a molecular weight of 739.18 g/mol, XLogP of 16.27, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-[4-butyl-2-[[4-(4-butylcyclohexyl)phenyl]methyl]phenoxy]-2-[[4-(4-butylcyclohexyl)phenyl]methyl]benzene is sourced from PubChem (CID 70529669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).