2-fluoro-4-[4-[4-(methoxymethyl)cyclohexyl]butyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene

C33H47FO — CID 54397674

IUPAC2-fluoro-4-[4-[4-(methoxymethyl)cyclohexyl]butyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
SMILESCCCC1CCC(c2ccc(-c3ccc(CCCCC4CCC(COC)CC4)cc3F)cc2)CC1
InChIInChI=1S/C33H47FO/c1-3-6-25-13-16-29(17-14-25)30-18-20-31(21-19-30)32-22-15-27(23-33(32)34)8-5-4-7-26-9-11-28(12-10-26)24-35-2/h15,18-23,25-26,28-29H,3-14,16-17,24H2,1-2H3
InChIKeyVLEBPYMUIXKGQL-UHFFFAOYSA-N
MW478.74 g/mol
LogP9.73
Rot. Bonds11

About 2-fluoro-4-[4-[4-(methoxymethyl)cyclohexyl]butyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene

2-fluoro-4-[4-[4-(methoxymethyl)cyclohexyl]butyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene (PubChem CID 54397674) has the molecular formula C33H47FO and a molecular weight of 478.74 g/mol. Its IUPAC name is 2-fluoro-4-[4-[4-(methoxymethyl)cyclohexyl]butyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-[4-[4-(methoxymethyl)cyclohexyl]butyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
PubChem CID54397674
Molecular FormulaC33H47FO
Molecular Weight478.74 g/mol
Exact Mass478.36
IUPAC Name2-fluoro-4-[4-[4-(methoxymethyl)cyclohexyl]butyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
SMILESCCCC1CCC(c2ccc(-c3ccc(CCCCC4CCC(COC)CC4)cc3F)cc2)CC1
InChIInChI=1S/C33H47FO/c1-3-6-25-13-16-29(17-14-25)30-18-20-31(21-19-30)32-22-15-27(23-33(32)34)8-5-4-7-26-9-11-28(12-10-26)24-35-2/h15,18-23,25-26,28-29H,3-14,16-17,24H2,1-2H3
InChIKeyVLEBPYMUIXKGQL-UHFFFAOYSA-N
XLogP9.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.74
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(ethoxymethyl)cyclohexyl]-2-fluoro-1-[4-[4-(4-propylcyclohexyl)butyl]phenyl]benzene
CID 54153649
2-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene
CID 54120723
2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 23297299
2-fluoro-1-[3-fluoro-4-(4-propylcyclohexyl)phenyl]-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]benzene
CID 23297316
2-fluoro-4-propyl-1-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]phenyl]benzene
CID 67943668
2-fluoro-4-pent-3-enyl-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 67701116
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
1-chloro-2-fluoro-4-[2-fluoro-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54224272
2,3-difluoro-1-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 118859045
2-(2-fluoro-4-hexylphenyl)-5-(4-hexylcyclohexyl)pyridine
CID 19859815
2-fluoro-4-(4-methylphenyl)-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 121399728
1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 67901195

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[4-(methoxymethyl)cyclohexyl]butyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene?
The IUPAC name of 2-fluoro-4-[4-[4-(methoxymethyl)cyclohexyl]butyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene (CID 54397674) is 2-fluoro-4-[4-[4-(methoxymethyl)cyclohexyl]butyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 2-fluoro-4-[4-[4-(methoxymethyl)cyclohexyl]butyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene?
The canonical SMILES for 2-fluoro-4-[4-[4-(methoxymethyl)cyclohexyl]butyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene is CCCC1CCC(c2ccc(-c3ccc(CCCCC4CCC(COC)CC4)cc3F)cc2)CC1.
What is the InChIKey of 2-fluoro-4-[4-[4-(methoxymethyl)cyclohexyl]butyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene?
The InChIKey is VLEBPYMUIXKGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47FO/c1-3-6-25-13-16-29(17-14-25)30-18-20-31(21-19-30)32-22-15-27(23-33(32)34)8-5-4-7-26-9-11-28(12-10-26)24-35-2/h15,18-23,25-26,28-29H,3-14,16-17,24H2,1-2H3.
What are the key properties of 2-fluoro-4-[4-[4-(methoxymethyl)cyclohexyl]butyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene?
2-fluoro-4-[4-[4-(methoxymethyl)cyclohexyl]butyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene has a molecular weight of 478.74 g/mol, XLogP of 9.73, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[4-(methoxymethyl)cyclohexyl]butyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 54397674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).