2-fluoro-1-[3-fluoro-4-(4-propylcyclohexyl)phenyl]-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]benzene

C35H50F2O — CID 23297316

IUPAC2-fluoro-1-[3-fluoro-4-(4-propylcyclohexyl)phenyl]-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]benzene
SMILESCCCC1CCC(c2ccc(-c3ccc(CCCCC4CCC(CCCOC)CC4)cc3F)cc2F)CC1
InChIInChI=1S/C35H50F2O/c1-3-7-26-15-18-30(19-16-26)32-22-20-31(25-35(32)37)33-21-17-29(24-34(33)36)9-5-4-8-27-11-13-28(14-12-27)10-6-23-38-2/h17,20-22,24-28,30H,3-16,18-19,23H2,1-2H3
InChIKeyXMEAFJKNIZRWEQ-UHFFFAOYSA-N
MW524.78 g/mol
LogP10.65
Rot. Bonds13

About 2-fluoro-1-[3-fluoro-4-(4-propylcyclohexyl)phenyl]-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]benzene

2-fluoro-1-[3-fluoro-4-(4-propylcyclohexyl)phenyl]-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]benzene (PubChem CID 23297316) has the molecular formula C35H50F2O and a molecular weight of 524.78 g/mol. Its IUPAC name is 2-fluoro-1-[3-fluoro-4-(4-propylcyclohexyl)phenyl]-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-[3-fluoro-4-(4-propylcyclohexyl)phenyl]-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]benzene
PubChem CID23297316
Molecular FormulaC35H50F2O
Molecular Weight524.78 g/mol
Exact Mass524.38
IUPAC Name2-fluoro-1-[3-fluoro-4-(4-propylcyclohexyl)phenyl]-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]benzene
SMILESCCCC1CCC(c2ccc(-c3ccc(CCCCC4CCC(CCCOC)CC4)cc3F)cc2F)CC1
InChIInChI=1S/C35H50F2O/c1-3-7-26-15-18-30(19-16-26)32-22-20-31(25-35(32)37)33-21-17-29(24-34(33)36)9-5-4-8-27-11-13-28(14-12-27)10-6-23-38-2/h17,20-22,24-28,30H,3-16,18-19,23H2,1-2H3
InChIKeyXMEAFJKNIZRWEQ-UHFFFAOYSA-N
XLogP10.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.78
LogP ≤ 510.65
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

2-fluoro-4-[4-[4-(methoxymethyl)cyclohexyl]butyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 54397674
2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 23297299
1-(4-butylcyclohexyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 151687811
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
1-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 77470391
1-but-3-enyl-4-(4-methylphenyl)benzene;1-(4-but-3-enylphenyl)-4-(4-ethylphenyl)-2-fluorobenzene;4-(4-but-3-enylphenyl)-1-(4-ethylphenyl)-2-fluorobenzene;4-(4-but-3-enylphenyl)-2-fluoro-1-(4-methylphenyl)benzene;1-ethoxy-4-(4-pentylcyclohexyl)benzene;2-fluoro-4-propyl-1-(4-propylcyclohexyl)benzene;1-methoxy-4-(4-propylcyclohexyl)benzene;1-methyl-4-(4-pentylphenyl)benzene
CID 157215334
2-fluoro-1-[4-(10-fluorodecyl)cyclohexyl]-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
CID 21265179
1-chloro-2-fluoro-4-[2-fluoro-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54224272
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene
CID 67730226
2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propylbenzene
CID 58141062
[3-[3-fluoro-4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-methoxybutyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529148

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[3-fluoro-4-(4-propylcyclohexyl)phenyl]-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]benzene?
The IUPAC name of 2-fluoro-1-[3-fluoro-4-(4-propylcyclohexyl)phenyl]-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]benzene (CID 23297316) is 2-fluoro-1-[3-fluoro-4-(4-propylcyclohexyl)phenyl]-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]benzene.
What is the SMILES notation for 2-fluoro-1-[3-fluoro-4-(4-propylcyclohexyl)phenyl]-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]benzene?
The canonical SMILES for 2-fluoro-1-[3-fluoro-4-(4-propylcyclohexyl)phenyl]-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]benzene is CCCC1CCC(c2ccc(-c3ccc(CCCCC4CCC(CCCOC)CC4)cc3F)cc2F)CC1.
What is the InChIKey of 2-fluoro-1-[3-fluoro-4-(4-propylcyclohexyl)phenyl]-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]benzene?
The InChIKey is XMEAFJKNIZRWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50F2O/c1-3-7-26-15-18-30(19-16-26)32-22-20-31(25-35(32)37)33-21-17-29(24-34(33)36)9-5-4-8-27-11-13-28(14-12-27)10-6-23-38-2/h17,20-22,24-28,30H,3-16,18-19,23H2,1-2H3.
What are the key properties of 2-fluoro-1-[3-fluoro-4-(4-propylcyclohexyl)phenyl]-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]benzene?
2-fluoro-1-[3-fluoro-4-(4-propylcyclohexyl)phenyl]-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]benzene has a molecular weight of 524.78 g/mol, XLogP of 10.65, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[3-fluoro-4-(4-propylcyclohexyl)phenyl]-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]benzene is sourced from PubChem (CID 23297316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).