2-tert-butyl-4-[difluoro-[4-(4-heptylcyclohexyl)cyclohexyl]methoxy]-6-propan-2-ylphenol

C33H54F2O2 — CID 121323731

IUPAC2-tert-butyl-4-[difluoro-[4-(4-heptylcyclohexyl)cyclohexyl]methoxy]-6-propan-2-ylphenol
SMILESCCCCCCCC1CCC(C2CCC(C(F)(F)Oc3cc(C(C)C)c(O)c(C(C)(C)C)c3)CC2)CC1
InChIInChI=1S/C33H54F2O2/c1-7-8-9-10-11-12-24-13-15-25(16-14-24)26-17-19-27(20-18-26)33(34,35)37-28-21-29(23(2)3)31(36)30(22-28)32(4,5)6/h21-27,36H,7-20H2,1-6H3
InChIKeyGGVYHCYZWNMXDE-UHFFFAOYSA-N
MW520.79 g/mol
LogP10.76
Rot. Bonds11

About 2-tert-butyl-4-[difluoro-[4-(4-heptylcyclohexyl)cyclohexyl]methoxy]-6-propan-2-ylphenol

2-tert-butyl-4-[difluoro-[4-(4-heptylcyclohexyl)cyclohexyl]methoxy]-6-propan-2-ylphenol (PubChem CID 121323731) has the molecular formula C33H54F2O2 and a molecular weight of 520.79 g/mol. Its IUPAC name is 2-tert-butyl-4-[difluoro-[4-(4-heptylcyclohexyl)cyclohexyl]methoxy]-6-propan-2-ylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-[difluoro-[4-(4-heptylcyclohexyl)cyclohexyl]methoxy]-6-propan-2-ylphenol
PubChem CID121323731
Molecular FormulaC33H54F2O2
Molecular Weight520.79 g/mol
Exact Mass520.41
IUPAC Name2-tert-butyl-4-[difluoro-[4-(4-heptylcyclohexyl)cyclohexyl]methoxy]-6-propan-2-ylphenol
SMILESCCCCCCCC1CCC(C2CCC(C(F)(F)Oc3cc(C(C)C)c(O)c(C(C)(C)C)c3)CC2)CC1
InChIInChI=1S/C33H54F2O2/c1-7-8-9-10-11-12-24-13-15-25(16-14-24)26-17-19-27(20-18-26)33(34,35)37-28-21-29(23(2)3)31(36)30(22-28)32(4,5)6/h21-27,36H,7-20H2,1-6H3
InChIKeyGGVYHCYZWNMXDE-UHFFFAOYSA-N
XLogP10.76
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.79
LogP ≤ 510.76
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

5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 89280243
5-[(4-butylcyclohexyl)-difluoromethoxy]-1,3-difluoro-2-methylbenzene
CID 134472887
4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-ethyl-6-propan-2-ylphenol
CID 121323753
2-tert-butyl-4-(decoxymethyl)-6-propan-2-ylphenol
CID 87421639
5-[[4-(4-butylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene;5-[[4-(4-cyclopropylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene;5-[[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[4-(3-fluoropropyl)cyclohexyl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;5-[[4-(4-ethylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 158351273
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)octyl]-6-propan-2-ylphenol
CID 139968357
5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene;ethane
CID 144714424
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen
CID 161263731
4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoic acid
CID 20721618
1-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane
CID 72734966
1-[4-[2-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]ethyl]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone
CID 58942512
4-[difluoro-(4-pentylcyclohexyl)methoxy]-2,3-difluorophenol
CID 141298262

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[difluoro-[4-(4-heptylcyclohexyl)cyclohexyl]methoxy]-6-propan-2-ylphenol?
The IUPAC name of 2-tert-butyl-4-[difluoro-[4-(4-heptylcyclohexyl)cyclohexyl]methoxy]-6-propan-2-ylphenol (CID 121323731) is 2-tert-butyl-4-[difluoro-[4-(4-heptylcyclohexyl)cyclohexyl]methoxy]-6-propan-2-ylphenol.
What is the SMILES notation for 2-tert-butyl-4-[difluoro-[4-(4-heptylcyclohexyl)cyclohexyl]methoxy]-6-propan-2-ylphenol?
The canonical SMILES for 2-tert-butyl-4-[difluoro-[4-(4-heptylcyclohexyl)cyclohexyl]methoxy]-6-propan-2-ylphenol is CCCCCCCC1CCC(C2CCC(C(F)(F)Oc3cc(C(C)C)c(O)c(C(C)(C)C)c3)CC2)CC1.
What is the InChIKey of 2-tert-butyl-4-[difluoro-[4-(4-heptylcyclohexyl)cyclohexyl]methoxy]-6-propan-2-ylphenol?
The InChIKey is GGVYHCYZWNMXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54F2O2/c1-7-8-9-10-11-12-24-13-15-25(16-14-24)26-17-19-27(20-18-26)33(34,35)37-28-21-29(23(2)3)31(36)30(22-28)32(4,5)6/h21-27,36H,7-20H2,1-6H3.
What are the key properties of 2-tert-butyl-4-[difluoro-[4-(4-heptylcyclohexyl)cyclohexyl]methoxy]-6-propan-2-ylphenol?
2-tert-butyl-4-[difluoro-[4-(4-heptylcyclohexyl)cyclohexyl]methoxy]-6-propan-2-ylphenol has a molecular weight of 520.79 g/mol, XLogP of 10.76, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[difluoro-[4-(4-heptylcyclohexyl)cyclohexyl]methoxy]-6-propan-2-ylphenol is sourced from PubChem (CID 121323731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).