1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene

C28H32F2O — CID 54190896

IUPAC1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(OCC)cc3)cc2)c(F)c1F
InChIInChI=1S/C28H32F2O/c1-3-5-6-7-8-9-10-24-17-20-26(28(30)27(24)29)23-13-11-21(12-14-23)22-15-18-25(19-16-22)31-4-2/h11-20H,3-10H2,1-2H3
InChIKeyPIKXYVNJVUHMBI-UHFFFAOYSA-N
MW422.56 g/mol
LogP8.60
Rot. Bonds11

About 1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene

1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene (PubChem CID 54190896) has the molecular formula C28H32F2O and a molecular weight of 422.56 g/mol. Its IUPAC name is 1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene.

Molecular Properties

Compound Name1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene
PubChem CID54190896
Molecular FormulaC28H32F2O
Molecular Weight422.56 g/mol
Exact Mass422.24
IUPAC Name1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(OCC)cc3)cc2)c(F)c1F
InChIInChI=1S/C28H32F2O/c1-3-5-6-7-8-9-10-24-17-20-26(28(30)27(24)29)23-13-11-21(12-14-23)22-15-18-25(19-16-22)31-4-2/h11-20H,3-10H2,1-2H3
InChIKeyPIKXYVNJVUHMBI-UHFFFAOYSA-N
XLogP8.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 58.60
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

2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-pentylbenzene
CID 146536354
2-(2,3-difluoro-4-octylphenyl)-6-octoxynaphthalene
CID 54385992
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
1-[4-[4-[4-(4-ethylcyclohexyl)butoxy]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 121459298
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
2,3-difluoro-1-pentyl-4-[4-(4-prop-1-ynylphenyl)phenyl]benzene
CID 19013841
1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 19107911
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
1-ethoxy-4-[2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorobenzene
CID 89430735

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene?
The IUPAC name of 1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene (CID 54190896) is 1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene.
What is the SMILES notation for 1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene?
The canonical SMILES for 1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene is CCCCCCCCc1ccc(-c2ccc(-c3ccc(OCC)cc3)cc2)c(F)c1F.
What is the InChIKey of 1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene?
The InChIKey is PIKXYVNJVUHMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2O/c1-3-5-6-7-8-9-10-24-17-20-26(28(30)27(24)29)23-13-11-21(12-14-23)22-15-18-25(19-16-22)31-4-2/h11-20H,3-10H2,1-2H3.
What are the key properties of 1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene?
1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene has a molecular weight of 422.56 g/mol, XLogP of 8.60, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene is sourced from PubChem (CID 54190896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).