2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene

C29H33F3O — CID 121369867

IUPAC2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(OCCCCC)c(F)c3F)cc2F)cc1
InChIInChI=1S/C29H33F3O/c1-3-5-7-8-10-21-11-13-22(14-12-21)24-16-15-23(20-26(24)30)25-17-18-27(29(32)28(25)31)33-19-9-6-4-2/h11-18,20H,3-10,19H2,1-2H3
InChIKeyFTZZQGBDKLCDAA-UHFFFAOYSA-N
MW454.58 g/mol
LogP9.13
Rot. Bonds12

About 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene

2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene (PubChem CID 121369867) has the molecular formula C29H33F3O and a molecular weight of 454.58 g/mol. Its IUPAC name is 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene
PubChem CID121369867
Molecular FormulaC29H33F3O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(OCCCCC)c(F)c3F)cc2F)cc1
InChIInChI=1S/C29H33F3O/c1-3-5-7-8-10-21-11-13-22(14-12-21)24-16-15-23(20-26(24)30)25-17-18-27(29(32)28(25)31)33-19-9-6-4-2/h11-18,20H,3-10,19H2,1-2H3
InChIKeyFTZZQGBDKLCDAA-UHFFFAOYSA-N
XLogP9.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 59.13
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-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene
CID 121369863
1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene
CID 121369845
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methoxybenzene
CID 121369860
1-butoxy-2,3-difluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1-butoxy-2,3-difluoro-4-[3-fluoro-4-(4-propylphenyl)phenyl]benzene;1-butoxy-4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorobenzene;1-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-4-ethoxy-2,3-difluorobenzene;1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-ethoxy-2,3-difluorobenzene;1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 159733897
2,3-difluoro-1-[3-fluoro-4-(4-prop-2-enylphenyl)phenyl]-4-heptoxybenzene
CID 20621635
1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene
CID 70190083
2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene
CID 102170800
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene
CID 121369897
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

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene?
The IUPAC name of 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene (CID 121369867) is 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene is CCCCCCc1ccc(-c2ccc(-c3ccc(OCCCCC)c(F)c3F)cc2F)cc1.
What is the InChIKey of 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene?
The InChIKey is FTZZQGBDKLCDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3O/c1-3-5-7-8-10-21-11-13-22(14-12-21)24-16-15-23(20-26(24)30)25-17-18-27(29(32)28(25)31)33-19-9-6-4-2/h11-18,20H,3-10,19H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene?
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene has a molecular weight of 454.58 g/mol, XLogP of 9.13, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene is sourced from PubChem (CID 121369867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).