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

C33H47FO — CID 54120723

IUPAC2-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene
SMILESCCCC1CCC(CCc2ccc(-c3ccc(CCC4CCC(COC)CC4)cc3F)cc2)CC1
InChIInChI=1S/C33H47FO/c1-3-4-25-5-7-26(8-6-25)9-10-28-17-20-31(21-18-28)32-22-19-29(23-33(32)34)14-11-27-12-15-30(16-13-27)24-35-2/h17-23,25-27,30H,3-16,24H2,1-2H3
InChIKeyNNMRLBKYGASJRR-UHFFFAOYSA-N
MW478.74 g/mol
LogP9.42
Rot. Bonds11

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

2-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene (PubChem CID 54120723) has the molecular formula C33H47FO and a molecular weight of 478.74 g/mol. Its IUPAC name is 2-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene
PubChem CID54120723
Molecular FormulaC33H47FO
Molecular Weight478.74 g/mol
Exact Mass478.36
IUPAC Name2-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene
SMILESCCCC1CCC(CCc2ccc(-c3ccc(CCC4CCC(COC)CC4)cc3F)cc2)CC1
InChIInChI=1S/C33H47FO/c1-3-4-25-5-7-26(8-6-25)9-10-28-17-20-31(21-18-28)32-22-19-29(23-33(32)34)14-11-27-12-15-30(16-13-27)24-35-2/h17-23,25-27,30H,3-16,24H2,1-2H3
InChIKeyNNMRLBKYGASJRR-UHFFFAOYSA-N
XLogP9.42
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 ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-difluoro-2-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]-5-[2-(4-propylcyclohexyl)ethyl]benzene
CID 23297290
2-fluoro-4-[4-[4-(methoxymethyl)cyclohexyl]butyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 54397674
2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-1-[4-(trifluoromethyl)phenyl]benzene
CID 54061362
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54325474
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54097147
2-fluoro-4-propyl-1-[4-[2-(4-prop-1-ynylcyclohexyl)ethyl]phenyl]benzene
CID 18653634
2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 58839855
4-[4-(ethoxymethyl)cyclohexyl]-2-fluoro-1-[4-[4-(4-propylcyclohexyl)butyl]phenyl]benzene
CID 54153649
2-fluoro-4-[2-(4-iodocyclohexyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]benzene
CID 154527598
2-fluoro-4-propyl-1-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]phenyl]benzene
CID 67943668
2-fluoro-1-[3-fluoro-4-(4-propylcyclohexyl)phenyl]-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]benzene
CID 23297316
2,3-difluoro-1-[2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]phenyl]-4-propylbenzene
CID 154607322

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene?
The IUPAC name of 2-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene (CID 54120723) is 2-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene.
What is the SMILES notation for 2-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene?
The canonical SMILES for 2-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene is CCCC1CCC(CCc2ccc(-c3ccc(CCC4CCC(COC)CC4)cc3F)cc2)CC1.
What is the InChIKey of 2-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene?
The InChIKey is NNMRLBKYGASJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47FO/c1-3-4-25-5-7-26(8-6-25)9-10-28-17-20-31(21-18-28)32-22-19-29(23-33(32)34)14-11-27-12-15-30(16-13-27)24-35-2/h17-23,25-27,30H,3-16,24H2,1-2H3.
What are the key properties of 2-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene?
2-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene has a molecular weight of 478.74 g/mol, XLogP of 9.42, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene is sourced from PubChem (CID 54120723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).