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

C40H48F2O — CID 19108037

IUPAC2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCCCCCC)cc4)cc3)c(F)c2F)cc1
InChIInChI=1S/C40H48F2O/c1-3-5-7-9-11-13-15-31-16-18-32(19-17-31)33-20-22-34(23-21-33)37-28-29-38(40(42)39(37)41)35-24-26-36(27-25-35)43-30-14-12-10-8-6-4-2/h16-29H,3-15,30H2,1-2H3
InChIKeyOAOOSCACGPCKPO-UHFFFAOYSA-N
MW582.82 g/mol
LogP12.61
Rot. Bonds18

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

2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene (PubChem CID 19108037) has the molecular formula C40H48F2O and a molecular weight of 582.82 g/mol. Its IUPAC name is 2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
PubChem CID19108037
Molecular FormulaC40H48F2O
Molecular Weight582.82 g/mol
Exact Mass582.37
IUPAC Name2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCCCCCC)cc4)cc3)c(F)c2F)cc1
InChIInChI=1S/C40H48F2O/c1-3-5-7-9-11-13-15-31-16-18-32(19-17-31)33-20-22-34(23-21-33)37-28-29-38(40(42)39(37)41)35-24-26-36(27-25-35)43-30-14-12-10-8-6-4-2/h16-29H,3-15,30H2,1-2H3
InChIKeyOAOOSCACGPCKPO-UHFFFAOYSA-N
XLogP12.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.82
LogP ≤ 512.61
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-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-propylphenyl)phenyl]benzene
CID 19107873
7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol
CID 91403300
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-(4-ethylphenyl)-2,3-difluoro-4-(4-pentoxyphenyl)benzene
CID 162480776
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879
2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine
CID 19771458
1-[4-(5-cyclohexylpentoxy)phenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 121459288

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene?
The IUPAC name of 2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene (CID 19108037) is 2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene?
The canonical SMILES for 2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene is CCCCCCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCCCCCC)cc4)cc3)c(F)c2F)cc1.
What is the InChIKey of 2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene?
The InChIKey is OAOOSCACGPCKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F2O/c1-3-5-7-9-11-13-15-31-16-18-32(19-17-31)33-20-22-34(23-21-33)37-28-29-38(40(42)39(37)41)35-24-26-36(27-25-35)43-30-14-12-10-8-6-4-2/h16-29H,3-15,30H2,1-2H3.
What are the key properties of 2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene?
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene has a molecular weight of 582.82 g/mol, XLogP of 12.61, 18 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-[4-(4-octylphenyl)phenyl]benzene is sourced from PubChem (CID 19108037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).