5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane

C36H44F4O — CID 67733964

IUPAC5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)OC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C36H44F4O/c1-3-5-7-8-9-11-12-27-19-21-30(34(38)33(27)37)25-14-16-26(17-15-25)31-22-23-32(36(40)35(31)39)28-18-20-29(41-24-28)13-10-6-4-2/h14-17,19,21-23,28-29H,3-13,18,20,24H2,1-2H3
InChIKeyYFWKAAXMROTMOH-UHFFFAOYSA-N
MW568.74 g/mol
LogP11.32
Rot. Bonds14

About 5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane

5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane (PubChem CID 67733964) has the molecular formula C36H44F4O and a molecular weight of 568.74 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane.

Molecular Properties

Compound Name5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane
PubChem CID67733964
Molecular FormulaC36H44F4O
Molecular Weight568.74 g/mol
Exact Mass568.33
IUPAC Name5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)OC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C36H44F4O/c1-3-5-7-8-9-11-12-27-19-21-30(34(38)33(27)37)25-14-16-26(17-15-25)31-22-23-32(36(40)35(31)39)28-18-20-29(41-24-28)13-10-6-4-2/h14-17,19,21-23,28-29H,3-13,18,20,24H2,1-2H3
InChIKeyYFWKAAXMROTMOH-UHFFFAOYSA-N
XLogP11.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.74
LogP ≤ 511.32
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

5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
CID 67734006
5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
CID 67734005
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane
CID 67733439
5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentyloxane
CID 126765381
5-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 67733920
5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-6-fluorocyclohexa-1,3-dien-1-yl]-2-heptyloxane
CID 70866880
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730642
1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 67730689
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyloxane
CID 77344309
5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane
CID 126765450
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 67733937

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane?
The IUPAC name of 5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane (CID 67733964) is 5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane.
What is the SMILES notation for 5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane?
The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane is CCCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)OC4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane?
The InChIKey is YFWKAAXMROTMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F4O/c1-3-5-7-8-9-11-12-27-19-21-30(34(38)33(27)37)25-14-16-26(17-15-25)31-22-23-32(36(40)35(31)39)28-18-20-29(41-24-28)13-10-6-4-2/h14-17,19,21-23,28-29H,3-13,18,20,24H2,1-2H3.
What are the key properties of 5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane?
5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane has a molecular weight of 568.74 g/mol, XLogP of 11.32, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane is sourced from PubChem (CID 67733964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).