1,3-difluoro-5-(4-methylphenyl)-2-[3-[4-(4-pentoxyphenyl)cyclohexyl]oxypropoxy]benzene;1-methyl-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene

C59H68F2O3 — CID 91318922

IUPAC1,3-difluoro-5-(4-methylphenyl)-2-[3-[4-(4-pentoxyphenyl)cyclohexyl]oxypropoxy]benzene;1-methyl-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene
SMILESCCCCCOc1ccc(C2CCC(OCCCOc3c(F)cc(-c4ccc(C)cc4)cc3F)CC2)cc1.Cc1ccc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3)cc2)cc1
InChIInChI=1S/C33H40F2O3.C26H28/c1-3-4-5-19-36-29-15-11-25(12-16-29)26-13-17-30(18-14-26)37-20-6-21-38-33-31(34)22-28(23-32(33)35)27-9-7-24(2)8-10-27;1-19-3-7-21(8-4-19)23-11-15-25(16-12-23)26-17-13-24(14-18-26)22-9-5-20(2)6-10-22/h7-12,15-16,22-23,26,30H,3-6,13-14,17-21H2,1-2H3;3-4,7-8,11-18,20,22H,5-6,9-10H2,1-2H3
InChIKeyOSJFLIFANUJDHT-UHFFFAOYSA-N
MW863.19 g/mol
LogP16.64
Rot. Bonds16

About 1,3-difluoro-5-(4-methylphenyl)-2-[3-[4-(4-pentoxyphenyl)cyclohexyl]oxypropoxy]benzene;1-methyl-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene

1,3-difluoro-5-(4-methylphenyl)-2-[3-[4-(4-pentoxyphenyl)cyclohexyl]oxypropoxy]benzene;1-methyl-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene (PubChem CID 91318922) has the molecular formula C59H68F2O3 and a molecular weight of 863.19 g/mol. Its IUPAC name is 1,3-difluoro-5-(4-methylphenyl)-2-[3-[4-(4-pentoxyphenyl)cyclohexyl]oxypropoxy]benzene;1-methyl-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-5-(4-methylphenyl)-2-[3-[4-(4-pentoxyphenyl)cyclohexyl]oxypropoxy]benzene;1-methyl-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene
PubChem CID91318922
Molecular FormulaC59H68F2O3
Molecular Weight863.19 g/mol
Exact Mass862.51
IUPAC Name1,3-difluoro-5-(4-methylphenyl)-2-[3-[4-(4-pentoxyphenyl)cyclohexyl]oxypropoxy]benzene;1-methyl-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene
SMILESCCCCCOc1ccc(C2CCC(OCCCOc3c(F)cc(-c4ccc(C)cc4)cc3F)CC2)cc1.Cc1ccc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3)cc2)cc1
InChIInChI=1S/C33H40F2O3.C26H28/c1-3-4-5-19-36-29-15-11-25(12-16-29)26-13-17-30(18-14-26)37-20-6-21-38-33-31(34)22-28(23-32(33)35)27-9-7-24(2)8-10-27;1-19-3-7-21(8-4-19)23-11-15-25(16-12-23)26-17-13-24(14-18-26)22-9-5-20(2)6-10-22/h7-12,15-16,22-23,26,30H,3-6,13-14,17-21H2,1-2H3;3-4,7-8,11-18,20,22H,5-6,9-10H2,1-2H3
InChIKeyOSJFLIFANUJDHT-UHFFFAOYSA-N
XLogP16.64
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.19
LogP ≤ 516.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-difluoro-5-(4-methylphenyl)-2-[3-[4-(4-pentoxyphenyl)cyclohexyl]oxypropoxy]benzene;1-methyl-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene with MolForge

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Related Compounds

2-butoxy-1,3-difluoro-5-[4-(4-methylphenyl)phenyl]benzene
CID 145222957
1-methyl-4-[6-[4-[4-[4-(4-methylcyclohexyl)cyclohexyl]oxybutoxy]cyclohexyl]oxyhexoxy]benzene
CID 59265557
4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile
CID 21318459
1-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]-4-[6-(4-methylphenoxy)hexoxy]benzene
CID 59265311
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-methyl-4-[[4-[3-(4-methylcyclohexyl)oxypropoxy]phenoxy]methyl]benzene
CID 59265586
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
1-butoxy-4-[4-[4-(2-fluoroethenyl)cyclohexyl]phenyl]benzene
CID 67859342
1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene
CID 59265436
1-(4-methylcyclohexyl)-4-[4-(2-methylheptoxy)phenyl]benzene
CID 20539249

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-(4-methylphenyl)-2-[3-[4-(4-pentoxyphenyl)cyclohexyl]oxypropoxy]benzene;1-methyl-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene?
The IUPAC name of 1,3-difluoro-5-(4-methylphenyl)-2-[3-[4-(4-pentoxyphenyl)cyclohexyl]oxypropoxy]benzene;1-methyl-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene (CID 91318922) is 1,3-difluoro-5-(4-methylphenyl)-2-[3-[4-(4-pentoxyphenyl)cyclohexyl]oxypropoxy]benzene;1-methyl-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene.
What is the SMILES notation for 1,3-difluoro-5-(4-methylphenyl)-2-[3-[4-(4-pentoxyphenyl)cyclohexyl]oxypropoxy]benzene;1-methyl-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene?
The canonical SMILES for 1,3-difluoro-5-(4-methylphenyl)-2-[3-[4-(4-pentoxyphenyl)cyclohexyl]oxypropoxy]benzene;1-methyl-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene is CCCCCOc1ccc(C2CCC(OCCCOc3c(F)cc(-c4ccc(C)cc4)cc3F)CC2)cc1.Cc1ccc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3)cc2)cc1.
What is the InChIKey of 1,3-difluoro-5-(4-methylphenyl)-2-[3-[4-(4-pentoxyphenyl)cyclohexyl]oxypropoxy]benzene;1-methyl-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene?
The InChIKey is OSJFLIFANUJDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2O3.C26H28/c1-3-4-5-19-36-29-15-11-25(12-16-29)26-13-17-30(18-14-26)37-20-6-21-38-33-31(34)22-28(23-32(33)35)27-9-7-24(2)8-10-27;1-19-3-7-21(8-4-19)23-11-15-25(16-12-23)26-17-13-24(14-18-26)22-9-5-20(2)6-10-22/h7-12,15-16,22-23,26,30H,3-6,13-14,17-21H2,1-2H3;3-4,7-8,11-18,20,22H,5-6,9-10H2,1-2H3.
What are the key properties of 1,3-difluoro-5-(4-methylphenyl)-2-[3-[4-(4-pentoxyphenyl)cyclohexyl]oxypropoxy]benzene;1-methyl-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene?
1,3-difluoro-5-(4-methylphenyl)-2-[3-[4-(4-pentoxyphenyl)cyclohexyl]oxypropoxy]benzene;1-methyl-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene has a molecular weight of 863.19 g/mol, XLogP of 16.64, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-(4-methylphenyl)-2-[3-[4-(4-pentoxyphenyl)cyclohexyl]oxypropoxy]benzene;1-methyl-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene is sourced from PubChem (CID 91318922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).