2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene

C46H63F3O — CID 67737967

IUPAC2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene
SMILESCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCCCCCC)CC5)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C46H63F3O/c1-3-5-7-9-10-12-14-32-50-44-31-30-42(45(48)46(44)49)39-26-22-37(23-27-39)40-28-29-41(43(47)33-40)38-24-20-36(21-25-38)35-18-16-34(17-19-35)15-13-11-8-6-4-2/h22-23,26-31,33-36,38H,3-21,24-25,32H2,1-2H3
InChIKeyOZCRFHMIQNSHHS-UHFFFAOYSA-N
MW689.00 g/mol
LogP15.01
Rot. Bonds19

About 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene

2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene (PubChem CID 67737967) has the molecular formula C46H63F3O and a molecular weight of 689.00 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene
PubChem CID67737967
Molecular FormulaC46H63F3O
Molecular Weight689.00 g/mol
Exact Mass688.48
IUPAC Name2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene
SMILESCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCCCCCC)CC5)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C46H63F3O/c1-3-5-7-9-10-12-14-32-50-44-31-30-42(45(48)46(44)49)39-26-22-37(23-27-39)40-28-29-41(43(47)33-40)38-24-20-36(21-25-38)35-18-16-34(17-19-35)15-13-11-8-6-4-2/h22-23,26-31,33-36,38H,3-21,24-25,32H2,1-2H3
InChIKeyOZCRFHMIQNSHHS-UHFFFAOYSA-N
XLogP15.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.00
LogP ≤ 515.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene with MolForge

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Related Compounds

1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737929
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene
CID 67730257
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67737935
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 67738211
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene
CID 67737810
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737931
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738142
1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738139
2,3-difluoro-1-[4-[3-fluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 77343540
1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737924
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732531

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene (CID 67737967) is 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene is CCCCCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCCCCCC)CC5)CC4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene?
The InChIKey is OZCRFHMIQNSHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H63F3O/c1-3-5-7-9-10-12-14-32-50-44-31-30-42(45(48)46(44)49)39-26-22-37(23-27-39)40-28-29-41(43(47)33-40)38-24-20-36(21-25-38)35-18-16-34(17-19-35)15-13-11-8-6-4-2/h22-23,26-31,33-36,38H,3-21,24-25,32H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene?
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene has a molecular weight of 689.00 g/mol, XLogP of 15.01, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene is sourced from PubChem (CID 67737967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).