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

C39H53FO — CID 158612273

IUPAC1,3,4-triethyl-2-(2-ethylbutoxy)-5-[2-ethyl-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
SMILESCCc1cc(-c2ccc(C3CCC(C)CC3)cc2F)ccc1-c1cc(CC)c(OCC(CC)CC)c(CC)c1CC
InChIInChI=1S/C39H53FO/c1-8-27(9-2)25-41-39-29(11-4)23-37(33(12-5)34(39)13-6)35-20-19-32(22-28(35)10-3)36-21-18-31(24-38(36)40)30-16-14-26(7)15-17-30/h18-24,26-27,30H,8-17,25H2,1-7H3
InChIKeySUNYRELJVJXRHT-UHFFFAOYSA-N
MW556.85 g/mol
LogP11.52
Rot. Bonds12

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

1,3,4-triethyl-2-(2-ethylbutoxy)-5-[2-ethyl-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene (PubChem CID 158612273) has the molecular formula C39H53FO and a molecular weight of 556.85 g/mol. Its IUPAC name is 1,3,4-triethyl-2-(2-ethylbutoxy)-5-[2-ethyl-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene.

Molecular Properties

Compound Name1,3,4-triethyl-2-(2-ethylbutoxy)-5-[2-ethyl-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
PubChem CID158612273
Molecular FormulaC39H53FO
Molecular Weight556.85 g/mol
Exact Mass556.41
IUPAC Name1,3,4-triethyl-2-(2-ethylbutoxy)-5-[2-ethyl-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
SMILESCCc1cc(-c2ccc(C3CCC(C)CC3)cc2F)ccc1-c1cc(CC)c(OCC(CC)CC)c(CC)c1CC
InChIInChI=1S/C39H53FO/c1-8-27(9-2)25-41-39-29(11-4)23-37(33(12-5)34(39)13-6)35-20-19-32(22-28(35)10-3)36-21-18-31(24-38(36)40)30-16-14-26(7)15-17-30/h18-24,26-27,30H,8-17,25H2,1-7H3
InChIKeySUNYRELJVJXRHT-UHFFFAOYSA-N
XLogP11.52
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 ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
CID 162126790
[2-(2-ethylbutoxy)-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-4-methyl-3-(phosphanylmethyl)phenyl]methylphosphane
CID 170125080
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-diethyl-2-(2-ethylbutoxy)-5-[4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenyl]benzene
CID 161072470
1,3-diethyl-5-[3-ethyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-2-(3-ethylpentoxy)benzene
CID 157213987
1,3,4-triethyl-2-(2-ethyl-2-methylbutoxy)-5-[4-(4-methylcyclohexyl)phenyl]benzene
CID 160558183
1,2-difluoro-6-[2-fluoro-4-(4-methylcyclohexyl)phenyl]naphthalene
CID 122609106
1,2-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;methane;molecular hydrogen
CID 159316188
2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]aniline
CID 142540997
2-fluoro-1-(3-fluoro-4-methoxyphenyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene;fluoromethane
CID 123561678
1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene
CID 59265436
1-(3,3-diethylpentoxy)-2,5-diethyl-4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 159810747

Frequently Asked Questions

What is the IUPAC name of 1,3,4-triethyl-2-(2-ethylbutoxy)-5-[2-ethyl-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene?
The IUPAC name of 1,3,4-triethyl-2-(2-ethylbutoxy)-5-[2-ethyl-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene (CID 158612273) is 1,3,4-triethyl-2-(2-ethylbutoxy)-5-[2-ethyl-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene.
What is the SMILES notation for 1,3,4-triethyl-2-(2-ethylbutoxy)-5-[2-ethyl-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene?
The canonical SMILES for 1,3,4-triethyl-2-(2-ethylbutoxy)-5-[2-ethyl-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene is CCc1cc(-c2ccc(C3CCC(C)CC3)cc2F)ccc1-c1cc(CC)c(OCC(CC)CC)c(CC)c1CC.
What is the InChIKey of 1,3,4-triethyl-2-(2-ethylbutoxy)-5-[2-ethyl-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene?
The InChIKey is SUNYRELJVJXRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53FO/c1-8-27(9-2)25-41-39-29(11-4)23-37(33(12-5)34(39)13-6)35-20-19-32(22-28(35)10-3)36-21-18-31(24-38(36)40)30-16-14-26(7)15-17-30/h18-24,26-27,30H,8-17,25H2,1-7H3.
What are the key properties of 1,3,4-triethyl-2-(2-ethylbutoxy)-5-[2-ethyl-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene?
1,3,4-triethyl-2-(2-ethylbutoxy)-5-[2-ethyl-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene has a molecular weight of 556.85 g/mol, XLogP of 11.52, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-triethyl-2-(2-ethylbutoxy)-5-[2-ethyl-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene is sourced from PubChem (CID 158612273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).