1-(3,3-diethylpentoxy)-2,5-diethyl-4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene

C38H57FO — CID 159810747

IUPAC1-(3,3-diethylpentoxy)-2,5-diethyl-4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
SMILESCCc1cc(-c2ccc(C3CCC(C4CCC(C)CC4)CC3)cc2F)c(CC)cc1OCCC(CC)(CC)CC
InChIInChI=1S/C38H57FO/c1-7-28-26-37(40-23-22-38(9-3,10-4)11-5)29(8-2)24-35(28)34-21-20-33(25-36(34)39)32-18-16-31(17-19-32)30-14-12-27(6)13-15-30/h20-21,24-27,30-32H,7-19,22-23H2,1-6H3
InChIKeyROJGOXQKMZHJRZ-UHFFFAOYSA-N
MW548.87 g/mol
LogP11.70
Rot. Bonds12

About 1-(3,3-diethylpentoxy)-2,5-diethyl-4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene

1-(3,3-diethylpentoxy)-2,5-diethyl-4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene (PubChem CID 159810747) has the molecular formula C38H57FO and a molecular weight of 548.87 g/mol. Its IUPAC name is 1-(3,3-diethylpentoxy)-2,5-diethyl-4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene.

Molecular Properties

Compound Name1-(3,3-diethylpentoxy)-2,5-diethyl-4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
PubChem CID159810747
Molecular FormulaC38H57FO
Molecular Weight548.87 g/mol
Exact Mass548.44
IUPAC Name1-(3,3-diethylpentoxy)-2,5-diethyl-4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
SMILESCCc1cc(-c2ccc(C3CCC(C4CCC(C)CC4)CC3)cc2F)c(CC)cc1OCCC(CC)(CC)CC
InChIInChI=1S/C38H57FO/c1-7-28-26-37(40-23-22-38(9-3,10-4)11-5)29(8-2)24-35(28)34-21-20-33(25-36(34)39)32-18-16-31(17-19-32)30-14-12-27(6)13-15-30/h20-21,24-27,30-32H,7-19,22-23H2,1-6H3
InChIKeyROJGOXQKMZHJRZ-UHFFFAOYSA-N
XLogP11.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.87
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(3,3-diethylpentoxy)-2,5-diethyl-4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene with MolForge

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Related Compounds

1-(3,3-diethylpentoxy)-2,5-diethyl-4-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenyl]benzene
CID 158410341
1-(4,4-diethylhexoxy)-2,5-diethyl-4-(2-fluoro-4-methylphenyl)benzene
CID 160881796
2-(2,2-diethylbutoxy)-1,3-diethyl-5-[2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene;2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene;2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene;2-(3,3-diethylpentoxy)-1,3-diethyl-5-[2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene;2-(3,3-diethylpentoxy)-1,3-diethyl-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene;2-(3,3-diethylpentoxy)-1,3,4-triethyl-5-[2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene;2-(3,3-diethylpentoxy)-1,3,4-triethyl-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene;methane
CID 162236888
2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
CID 162126790
1-[4-(2,2-diethylbutoxy)-2-ethylphenyl]-2-ethyl-4-(4-methylcyclohexyl)benzene
CID 159035273
1-[4-(2,2-diethylbutoxy)-3-ethylphenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 160805982
[2-[[4-[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluorophenyl]-5-ethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
CID 155156945
1-ethyl-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 14693031
2-fluoro-1-(fluoromethoxy)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;fluoroform
CID 157103030
2,3-difluoro-1-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-4-(trifluoromethoxy)benzene
CID 165070787
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 88998143
1-(2,2-diethylbutoxy)-2-ethyl-4-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenyl]benzene
CID 158236993

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diethylpentoxy)-2,5-diethyl-4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene?
The IUPAC name of 1-(3,3-diethylpentoxy)-2,5-diethyl-4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene (CID 159810747) is 1-(3,3-diethylpentoxy)-2,5-diethyl-4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene.
What is the SMILES notation for 1-(3,3-diethylpentoxy)-2,5-diethyl-4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene?
The canonical SMILES for 1-(3,3-diethylpentoxy)-2,5-diethyl-4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene is CCc1cc(-c2ccc(C3CCC(C4CCC(C)CC4)CC3)cc2F)c(CC)cc1OCCC(CC)(CC)CC.
What is the InChIKey of 1-(3,3-diethylpentoxy)-2,5-diethyl-4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene?
The InChIKey is ROJGOXQKMZHJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57FO/c1-7-28-26-37(40-23-22-38(9-3,10-4)11-5)29(8-2)24-35(28)34-21-20-33(25-36(34)39)32-18-16-31(17-19-32)30-14-12-27(6)13-15-30/h20-21,24-27,30-32H,7-19,22-23H2,1-6H3.
What are the key properties of 1-(3,3-diethylpentoxy)-2,5-diethyl-4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene?
1-(3,3-diethylpentoxy)-2,5-diethyl-4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene has a molecular weight of 548.87 g/mol, XLogP of 11.70, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diethylpentoxy)-2,5-diethyl-4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene is sourced from PubChem (CID 159810747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).