4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-methylphenol

C27H36F2O2 — CID 121323756

IUPAC4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-methylphenol
SMILESCCCCCC1CCC(c2ccc(C(F)(F)Oc3cc(C)c(O)c(CC)c3)cc2)CC1
InChIInChI=1S/C27H36F2O2/c1-4-6-7-8-20-9-11-22(12-10-20)23-13-15-24(16-14-23)27(28,29)31-25-17-19(3)26(30)21(5-2)18-25/h13-18,20,22,30H,4-12H2,1-3H3
InChIKeyZPFKKQPVNXWJTC-UHFFFAOYSA-N
MW430.58 g/mol
LogP8.25
Rot. Bonds9

About 4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-methylphenol

4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-methylphenol (PubChem CID 121323756) has the molecular formula C27H36F2O2 and a molecular weight of 430.58 g/mol. Its IUPAC name is 4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-methylphenol.

Molecular Properties

Compound Name4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-methylphenol
PubChem CID121323756
Molecular FormulaC27H36F2O2
Molecular Weight430.58 g/mol
Exact Mass430.27
IUPAC Name4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-methylphenol
SMILESCCCCCC1CCC(c2ccc(C(F)(F)Oc3cc(C)c(O)c(CC)c3)cc2)CC1
InChIInChI=1S/C27H36F2O2/c1-4-6-7-8-20-9-11-22(12-10-20)23-13-15-24(16-14-23)27(28,29)31-25-17-19(3)26(30)21(5-2)18-25/h13-18,20,22,30H,4-12H2,1-3H3
InChIKeyZPFKKQPVNXWJTC-UHFFFAOYSA-N
XLogP8.25
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2,6-dimethylphenol
CID 121323745
4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-propan-2-ylphenol
CID 121323753
1-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-4-ethyl-2,3-difluorobenzene
CID 20705608
5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 70173191
5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70176343
5-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-1,2,3-trifluorobenzene
CID 22883418
1-(4-hexylcyclohexyl)-4-(trifluoromethyl)benzene
CID 57132254
N-[3-[4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]propyl]prop-2-enamide
CID 134244884
5-[difluoro-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 59328444
4-[difluoro-[4-(4-pentylcyclohexyl)phenoxy]methyl]-2,6-difluorobenzonitrile
CID 139812818
1-[difluoro-(4-fluorophenoxy)methyl]-4-(4-propylcyclohexyl)benzene
CID 19064157
[4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 86176497

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-methylphenol?
The IUPAC name of 4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-methylphenol (CID 121323756) is 4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-methylphenol.
What is the SMILES notation for 4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-methylphenol?
The canonical SMILES for 4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-methylphenol is CCCCCC1CCC(c2ccc(C(F)(F)Oc3cc(C)c(O)c(CC)c3)cc2)CC1.
What is the InChIKey of 4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-methylphenol?
The InChIKey is ZPFKKQPVNXWJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2O2/c1-4-6-7-8-20-9-11-22(12-10-20)23-13-15-24(16-14-23)27(28,29)31-25-17-19(3)26(30)21(5-2)18-25/h13-18,20,22,30H,4-12H2,1-3H3.
What are the key properties of 4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-methylphenol?
4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-methylphenol has a molecular weight of 430.58 g/mol, XLogP of 8.25, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-methylphenol is sourced from PubChem (CID 121323756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).