4-(1,7-dimethoxyheptan-4-yl)-2-fluoro-1-[4-[4-(3-fluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]benzene

C38H56F2O2 — CID 145411451

IUPAC4-(1,7-dimethoxyheptan-4-yl)-2-fluoro-1-[4-[4-(3-fluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]benzene
SMILESCCCCCc1ccc(C2CCC(C3CCC(c4ccc(C(CCCOC)CCCOC)cc4F)CC3)CC2)cc1F
InChIInChI=1S/C38H56F2O2/c1-4-5-6-9-33-20-21-34(26-37(33)39)31-14-12-29(13-15-31)30-16-18-32(19-17-30)36-23-22-35(27-38(36)40)28(10-7-24-41-2)11-8-25-42-3/h20-23,26-32H,4-19,24-25H2,1-3H3
InChIKeyWBQWIKOOSLQIFR-UHFFFAOYSA-N
MW582.86 g/mol
LogP10.88
Rot. Bonds16

About 4-(1,7-dimethoxyheptan-4-yl)-2-fluoro-1-[4-[4-(3-fluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]benzene

4-(1,7-dimethoxyheptan-4-yl)-2-fluoro-1-[4-[4-(3-fluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]benzene (PubChem CID 145411451) has the molecular formula C38H56F2O2 and a molecular weight of 582.86 g/mol. Its IUPAC name is 4-(1,7-dimethoxyheptan-4-yl)-2-fluoro-1-[4-[4-(3-fluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]benzene.

Molecular Properties

Compound Name4-(1,7-dimethoxyheptan-4-yl)-2-fluoro-1-[4-[4-(3-fluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]benzene
PubChem CID145411451
Molecular FormulaC38H56F2O2
Molecular Weight582.86 g/mol
Exact Mass582.42
IUPAC Name4-(1,7-dimethoxyheptan-4-yl)-2-fluoro-1-[4-[4-(3-fluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]benzene
SMILESCCCCCc1ccc(C2CCC(C3CCC(c4ccc(C(CCCOC)CCCOC)cc4F)CC3)CC2)cc1F
InChIInChI=1S/C38H56F2O2/c1-4-5-6-9-33-20-21-34(26-37(33)39)31-14-12-29(13-15-31)30-16-18-32(19-17-30)36-23-22-35(27-38(36)40)28(10-7-24-41-2)11-8-25-42-3/h20-23,26-32H,4-19,24-25H2,1-3H3
InChIKeyWBQWIKOOSLQIFR-UHFFFAOYSA-N
XLogP10.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.86
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(1,7-dimethoxyheptan-4-yl)-2-fluoro-1-[4-[4-(3-fluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]benzene with MolForge

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Related Compounds

CID 145411450
CID 145411450
2-fluoro-4-(1-methoxy-8-methylnon-8-en-4-yl)-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 142282099
4-cyclohexyl-2-fluoro-1-pentylbenzene
CID 59931429
4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-(3-fluoro-4-propylphenyl)cyclohexyl]benzene
CID 88993492
2-[1-[3-ethyl-4-[4-[4-(2-ethyl-4-pentylphenyl)cyclohexyl]cyclohexyl]phenyl]-4-methoxybutoxy]ethyl acetate
CID 138529438
2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 139457155
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene
CID 66824344
1-[4-[difluoro-(3-fluoro-4-pent-3-enylphenoxy)methyl]cyclohexyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 76699954
5-butyl-2-[4-[4-[3-[3-[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorophenyl]propoxy]propyl]-3-fluorophenyl]cyclohexyl]-1,3-dioxane
CID 140976186
4-[4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]-N-methylcyclohexan-1-amine
CID 145235108
2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 122642799

Frequently Asked Questions

What is the IUPAC name of 4-(1,7-dimethoxyheptan-4-yl)-2-fluoro-1-[4-[4-(3-fluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]benzene?
The IUPAC name of 4-(1,7-dimethoxyheptan-4-yl)-2-fluoro-1-[4-[4-(3-fluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]benzene (CID 145411451) is 4-(1,7-dimethoxyheptan-4-yl)-2-fluoro-1-[4-[4-(3-fluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]benzene.
What is the SMILES notation for 4-(1,7-dimethoxyheptan-4-yl)-2-fluoro-1-[4-[4-(3-fluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]benzene?
The canonical SMILES for 4-(1,7-dimethoxyheptan-4-yl)-2-fluoro-1-[4-[4-(3-fluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]benzene is CCCCCc1ccc(C2CCC(C3CCC(c4ccc(C(CCCOC)CCCOC)cc4F)CC3)CC2)cc1F.
What is the InChIKey of 4-(1,7-dimethoxyheptan-4-yl)-2-fluoro-1-[4-[4-(3-fluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]benzene?
The InChIKey is WBQWIKOOSLQIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56F2O2/c1-4-5-6-9-33-20-21-34(26-37(33)39)31-14-12-29(13-15-31)30-16-18-32(19-17-30)36-23-22-35(27-38(36)40)28(10-7-24-41-2)11-8-25-42-3/h20-23,26-32H,4-19,24-25H2,1-3H3.
What are the key properties of 4-(1,7-dimethoxyheptan-4-yl)-2-fluoro-1-[4-[4-(3-fluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]benzene?
4-(1,7-dimethoxyheptan-4-yl)-2-fluoro-1-[4-[4-(3-fluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]benzene has a molecular weight of 582.86 g/mol, XLogP of 10.88, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,7-dimethoxyheptan-4-yl)-2-fluoro-1-[4-[4-(3-fluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]benzene is sourced from PubChem (CID 145411451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).