1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene

C43H56F4O — CID 67738211

IUPAC1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCCCC)CC5)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C43H56F4O/c1-3-5-7-8-9-11-29-48-39-28-27-38(42(46)43(39)47)35-23-21-34(22-24-35)37-26-25-36(40(44)41(37)45)33-19-17-32(18-20-33)31-15-13-30(14-16-31)12-10-6-4-2/h21-28,30-33H,3-20,29H2,1-2H3
InChIKeyRXNBHQUHTYZNOU-UHFFFAOYSA-N
MW664.91 g/mol
LogP13.98
Rot. Bonds16

About 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene

1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene (PubChem CID 67738211) has the molecular formula C43H56F4O and a molecular weight of 664.91 g/mol. Its IUPAC name is 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
PubChem CID67738211
Molecular FormulaC43H56F4O
Molecular Weight664.91 g/mol
Exact Mass664.43
IUPAC Name1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCCCC)CC5)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C43H56F4O/c1-3-5-7-8-9-11-29-48-39-28-27-38(42(46)43(39)47)35-23-21-34(22-24-35)37-26-25-36(40(44)41(37)45)33-19-17-32(18-20-33)31-15-13-30(14-16-31)12-10-6-4-2/h21-28,30-33H,3-20,29H2,1-2H3
InChIKeyRXNBHQUHTYZNOU-UHFFFAOYSA-N
XLogP13.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.91
LogP ≤ 513.98
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

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-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730650
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene
CID 67737967
1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737929
1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene
CID 134358667
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
1-[4-[2,3-difluoro-4-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene
CID 77345584
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358699

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene (CID 67738211) is 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene is CCCCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCCCC)CC5)CC4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?
The InChIKey is RXNBHQUHTYZNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56F4O/c1-3-5-7-8-9-11-29-48-39-28-27-38(42(46)43(39)47)35-23-21-34(22-24-35)37-26-25-36(40(44)41(37)45)33-19-17-32(18-20-33)31-15-13-30(14-16-31)12-10-6-4-2/h21-28,30-33H,3-20,29H2,1-2H3.
What are the key properties of 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene has a molecular weight of 664.91 g/mol, XLogP of 13.98, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 67738211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).