2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene

C39H53FO — CID 162126790

IUPAC2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
SMILESCCc1cc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3F)cc2)c(CC)c(CC)c1OCC(CC)(CC)CC
InChIInChI=1S/C39H53FO/c1-8-28-24-36(33(9-2)34(10-3)38(28)41-26-39(11-4,12-5)13-6)31-20-18-30(19-21-31)35-23-22-32(25-37(35)40)29-16-14-27(7)15-17-29/h18-25,27,29H,8-17,26H2,1-7H3
InChIKeyNUQNOZCSZJVFHR-UHFFFAOYSA-N
MW556.85 g/mol
LogP11.74
Rot. Bonds12

About 2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene

2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene (PubChem CID 162126790) has the molecular formula C39H53FO and a molecular weight of 556.85 g/mol. Its IUPAC name is 2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene.

Molecular Properties

Compound Name2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
PubChem CID162126790
Molecular FormulaC39H53FO
Molecular Weight556.85 g/mol
Exact Mass556.41
IUPAC Name2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
SMILESCCc1cc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3F)cc2)c(CC)c(CC)c1OCC(CC)(CC)CC
InChIInChI=1S/C39H53FO/c1-8-28-24-36(33(9-2)34(10-3)38(28)41-26-39(11-4,12-5)13-6)31-20-18-30(19-21-31)35-23-22-32(25-37(35)40)29-16-14-27(7)15-17-29/h18-25,27,29H,8-17,26H2,1-7H3
InChIKeyNUQNOZCSZJVFHR-UHFFFAOYSA-N
XLogP11.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.85
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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
1,3,4-triethyl-2-(2-ethyl-2-methylbutoxy)-5-[4-(4-methylcyclohexyl)phenyl]benzene
CID 160558183
1,3,4-triethyl-2-(2-ethylbutoxy)-5-[2-ethyl-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
CID 158612273
1-[4-(2,2-diethylbutoxy)-3-ethylphenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 160805982
1-[4-(2,2-diethylbutoxy)-2-ethylphenyl]-2-ethyl-4-(4-methylcyclohexyl)benzene
CID 159035273
1-(3,3-diethylpentoxy)-2,5-diethyl-4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 159810747
1-(2,2-diethylbutoxy)-2-ethyl-4-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenyl]benzene
CID 158236993
1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene
CID 59265436
2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylphenyl)phenyl]benzene;methane;molecular hydrogen
CID 161261914
1,2-bis(2,2-diethylbutoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 160764728
1-(4-but-3-enylphenyl)-2-fluoro-4-(4-methylcyclohexyl)benzene
CID 139749319
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octylbenzene
CID 143772763

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene?
The IUPAC name of 2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene (CID 162126790) is 2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene.
What is the SMILES notation for 2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene?
The canonical SMILES for 2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene is CCc1cc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3F)cc2)c(CC)c(CC)c1OCC(CC)(CC)CC.
What is the InChIKey of 2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene?
The InChIKey is NUQNOZCSZJVFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53FO/c1-8-28-24-36(33(9-2)34(10-3)38(28)41-26-39(11-4,12-5)13-6)31-20-18-30(19-21-31)35-23-22-32(25-37(35)40)29-16-14-27(7)15-17-29/h18-25,27,29H,8-17,26H2,1-7H3.
What are the key properties of 2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene?
2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene has a molecular weight of 556.85 g/mol, XLogP of 11.74, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene is sourced from PubChem (CID 162126790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).