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

C31H43FO — CID 23297299

IUPAC2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
SMILESCCCC1CCC(c2ccc(-c3ccc(C4CCC(CCCOC)CC4)cc3F)cc2)CC1
InChIInChI=1S/C31H43FO/c1-3-5-23-7-11-25(12-8-23)26-15-17-28(18-16-26)30-20-19-29(22-31(30)32)27-13-9-24(10-14-27)6-4-21-33-2/h15-20,22-25,27H,3-14,21H2,1-2H3
InChIKeyVSKJGMMYHVTUCG-UHFFFAOYSA-N
MW450.68 g/mol
LogP9.27
Rot. Bonds9

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

2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene (PubChem CID 23297299) has the molecular formula C31H43FO and a molecular weight of 450.68 g/mol. Its IUPAC name is 2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
PubChem CID23297299
Molecular FormulaC31H43FO
Molecular Weight450.68 g/mol
Exact Mass450.33
IUPAC Name2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
SMILESCCCC1CCC(c2ccc(-c3ccc(C4CCC(CCCOC)CC4)cc3F)cc2)CC1
InChIInChI=1S/C31H43FO/c1-3-5-23-7-11-25(12-8-23)26-15-17-28(18-16-26)30-20-19-29(22-31(30)32)27-13-9-24(10-14-27)6-4-21-33-2/h15-20,22-25,27H,3-14,21H2,1-2H3
InChIKeyVSKJGMMYHVTUCG-UHFFFAOYSA-N
XLogP9.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.68
LogP ≤ 59.27
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-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
2-fluoro-4-[4-(1-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 70305889
2-fluoro-4-[4-[4-(methoxymethyl)cyclohexyl]butyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 54397674
tris(4-(4-butylcyclohexyl)-2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]benzene);bis(4-(4-ethylcyclohexyl)-2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]benzene);tris(2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-pentylcyclohexyl)benzene);bis(2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-propylcyclohexyl)benzene);methane
CID 157086367
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene
CID 67729692
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
2-fluoro-4-(4-methylphenyl)-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 121399728
CID 19080554
CID 19080554
CID 19080569
CID 19080569
CID 19609422
CID 19609422
4-[4-(ethoxymethyl)cyclohexyl]-2-fluoro-1-[4-[4-(4-propylcyclohexyl)butyl]phenyl]benzene
CID 54153649
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene?
The IUPAC name of 2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene (CID 23297299) is 2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene?
The canonical SMILES for 2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene is CCCC1CCC(c2ccc(-c3ccc(C4CCC(CCCOC)CC4)cc3F)cc2)CC1.
What is the InChIKey of 2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene?
The InChIKey is VSKJGMMYHVTUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43FO/c1-3-5-23-7-11-25(12-8-23)26-15-17-28(18-16-26)30-20-19-29(22-31(30)32)27-13-9-24(10-14-27)6-4-21-33-2/h15-20,22-25,27H,3-14,21H2,1-2H3.
What are the key properties of 2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene?
2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene has a molecular weight of 450.68 g/mol, XLogP of 9.27, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 23297299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).