5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane

C36H44F4O — CID 67734006

IUPAC5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
SMILESCCCCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCCC)c(F)c4F)cc3)c(F)c2F)CO1
InChIInChI=1S/C36H44F4O/c1-3-5-7-9-11-13-29-20-18-28(24-41-29)32-23-22-31(35(39)36(32)40)26-16-14-25(15-17-26)30-21-19-27(33(37)34(30)38)12-10-8-6-4-2/h14-17,19,21-23,28-29H,3-13,18,20,24H2,1-2H3
InChIKeyYFEYANPNJWRKED-UHFFFAOYSA-N
MW568.74 g/mol
LogP11.32
Rot. Bonds14

About 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane

5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane (PubChem CID 67734006) 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-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane.

Molecular Properties

Compound Name5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
PubChem CID67734006
Molecular FormulaC36H44F4O
Molecular Weight568.74 g/mol
Exact Mass568.33
IUPAC Name5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
SMILESCCCCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCCC)c(F)c4F)cc3)c(F)c2F)CO1
InChIInChI=1S/C36H44F4O/c1-3-5-7-9-11-13-29-20-18-28(24-41-29)32-23-22-31(35(39)36(32)40)26-16-14-25(15-17-26)30-21-19-27(33(37)34(30)38)12-10-8-6-4-2/h14-17,19,21-23,28-29H,3-13,18,20,24H2,1-2H3
InChIKeyYFEYANPNJWRKED-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-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
CID 67734005
5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane
CID 67733964
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-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane?
The IUPAC name of 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane (CID 67734006) is 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane.
What is the SMILES notation for 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane?
The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane is CCCCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCCC)c(F)c4F)cc3)c(F)c2F)CO1.
What is the InChIKey of 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane?
The InChIKey is YFEYANPNJWRKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F4O/c1-3-5-7-9-11-13-29-20-18-28(24-41-29)32-23-22-31(35(39)36(32)40)26-16-14-25(15-17-26)30-21-19-27(33(37)34(30)38)12-10-8-6-4-2/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-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane?
5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane 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-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane is sourced from PubChem (CID 67734006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).