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

C29H40F2O2 — CID 121323753

IUPAC4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-propan-2-ylphenol
SMILESCCCCCC1CCC(c2ccc(C(F)(F)Oc3cc(CC)c(O)c(C(C)C)c3)cc2)CC1
InChIInChI=1S/C29H40F2O2/c1-5-7-8-9-21-10-12-23(13-11-21)24-14-16-25(17-15-24)29(30,31)33-26-18-22(6-2)28(32)27(19-26)20(3)4/h14-21,23,32H,5-13H2,1-4H3
InChIKeyBDFDMBJFYSAUMU-UHFFFAOYSA-N
MW458.63 g/mol
LogP9.06
Rot. Bonds10

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

4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-propan-2-ylphenol (PubChem CID 121323753) has the molecular formula C29H40F2O2 and a molecular weight of 458.63 g/mol. Its IUPAC name is 4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-propan-2-ylphenol.

Molecular Properties

Compound Name4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-propan-2-ylphenol
PubChem CID121323753
Molecular FormulaC29H40F2O2
Molecular Weight458.63 g/mol
Exact Mass458.30
IUPAC Name4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-propan-2-ylphenol
SMILESCCCCCC1CCC(c2ccc(C(F)(F)Oc3cc(CC)c(O)c(C(C)C)c3)cc2)CC1
InChIInChI=1S/C29H40F2O2/c1-5-7-8-9-21-10-12-23(13-11-21)24-14-16-25(17-15-24)29(30,31)33-26-18-22(6-2)28(32)27(19-26)20(3)4/h14-21,23,32H,5-13H2,1-4H3
InChIKeyBDFDMBJFYSAUMU-UHFFFAOYSA-N
XLogP9.06
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 59.06
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-ethyl-6-methylphenol
CID 121323756
4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2,6-dimethylphenol
CID 121323745
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-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-4-ethoxybenzene
CID 153454405
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
[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-propan-2-ylphenol?
The IUPAC name of 4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-propan-2-ylphenol (CID 121323753) is 4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-propan-2-ylphenol.
What is the SMILES notation for 4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-propan-2-ylphenol?
The canonical SMILES for 4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-propan-2-ylphenol is CCCCCC1CCC(c2ccc(C(F)(F)Oc3cc(CC)c(O)c(C(C)C)c3)cc2)CC1.
What is the InChIKey of 4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-propan-2-ylphenol?
The InChIKey is BDFDMBJFYSAUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F2O2/c1-5-7-8-9-21-10-12-23(13-11-21)24-14-16-25(17-15-24)29(30,31)33-26-18-22(6-2)28(32)27(19-26)20(3)4/h14-21,23,32H,5-13H2,1-4H3.
What are the key properties of 4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-propan-2-ylphenol?
4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-propan-2-ylphenol has a molecular weight of 458.63 g/mol, XLogP of 9.06, 10 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-propan-2-ylphenol is sourced from PubChem (CID 121323753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).