2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene

C25H34F2O — CID 20665389

IUPAC2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
SMILESCCCCCCCCOc1ccc(-c2ccc(CCCCC)c(F)c2F)cc1
InChIInChI=1S/C25H34F2O/c1-3-5-7-8-9-11-19-28-22-16-13-20(14-17-22)23-18-15-21(12-10-6-4-2)24(26)25(23)27/h13-18H,3-12,19H2,1-2H3
InChIKeyPUCJBJKIVMVJOE-UHFFFAOYSA-N
MW388.54 g/mol
LogP8.10
Rot. Bonds13

About 2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene

2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene (PubChem CID 20665389) has the molecular formula C25H34F2O and a molecular weight of 388.54 g/mol. Its IUPAC name is 2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
PubChem CID20665389
Molecular FormulaC25H34F2O
Molecular Weight388.54 g/mol
Exact Mass388.26
IUPAC Name2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
SMILESCCCCCCCCOc1ccc(-c2ccc(CCCCC)c(F)c2F)cc1
InChIInChI=1S/C25H34F2O/c1-3-5-7-8-9-11-19-28-22-16-13-20(14-17-22)23-18-15-21(12-10-6-4-2)24(26)25(23)27/h13-18H,3-12,19H2,1-2H3
InChIKeyPUCJBJKIVMVJOE-UHFFFAOYSA-N
XLogP8.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.54
LogP ≤ 58.10
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-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene
CID 54190896
2-(2,3-difluoro-4-octylphenyl)-6-octoxynaphthalene
CID 54385992
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
1-[4-[4-[4-(4-ethylcyclohexyl)butoxy]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 121459298
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 19107873
7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol
CID 91403300
4-(4-decoxyphenyl)-2,3-difluorophenol
CID 19430954
1-(2,2-difluorooctyl)-2,3-difluoro-4-[4-(4-octoxyphenyl)phenyl]benzene
CID 21335708
1-(4-ethylphenyl)-2,3-difluoro-4-(4-pentoxyphenyl)benzene
CID 162480776

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene?
The IUPAC name of 2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene (CID 20665389) is 2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene.
What is the SMILES notation for 2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene?
The canonical SMILES for 2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene is CCCCCCCCOc1ccc(-c2ccc(CCCCC)c(F)c2F)cc1.
What is the InChIKey of 2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene?
The InChIKey is PUCJBJKIVMVJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2O/c1-3-5-7-8-9-11-19-28-22-16-13-20(14-17-22)23-18-15-21(12-10-6-4-2)24(26)25(23)27/h13-18H,3-12,19H2,1-2H3.
What are the key properties of 2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene?
2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene has a molecular weight of 388.54 g/mol, XLogP of 8.10, 13 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-octoxyphenyl)-4-pentylbenzene is sourced from PubChem (CID 20665389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).