1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene

C26H27F3O — CID 121369845

IUPAC1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccc(CC)cc3)c(F)c2)c(F)c1F
InChIInChI=1S/C26H27F3O/c1-3-5-6-7-16-30-24-15-14-22(25(28)26(24)29)20-12-13-21(23(27)17-20)19-10-8-18(4-2)9-11-19/h8-15,17H,3-7,16H2,1-2H3
InChIKeyOPGXFAPOOOGBPX-UHFFFAOYSA-N
MW412.50 g/mol
LogP7.96
Rot. Bonds9

About 1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene

1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene (PubChem CID 121369845) has the molecular formula C26H27F3O and a molecular weight of 412.50 g/mol. Its IUPAC name is 1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene.

Molecular Properties

Compound Name1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene
PubChem CID121369845
Molecular FormulaC26H27F3O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccc(CC)cc3)c(F)c2)c(F)c1F
InChIInChI=1S/C26H27F3O/c1-3-5-6-7-16-30-24-15-14-22(25(28)26(24)29)20-12-13-21(23(27)17-20)19-10-8-18(4-2)9-11-19/h8-15,17H,3-7,16H2,1-2H3
InChIKeyOPGXFAPOOOGBPX-UHFFFAOYSA-N
XLogP7.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 57.96
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-hexylphenyl)phenyl]-4-pentoxybenzene
CID 121369867
2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene
CID 121369863
2,3-difluoro-1-[3-fluoro-4-(4-prop-2-enylphenyl)phenyl]-4-heptoxybenzene
CID 20621635
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-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene
CID 58140915
CID 20726293
CID 20726293
1-(4-ethylphenyl)-2,3-difluoro-4-(4-pentoxyphenyl)benzene
CID 162480776
1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene
CID 70190083

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene?
The IUPAC name of 1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene (CID 121369845) is 1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene.
What is the SMILES notation for 1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene?
The canonical SMILES for 1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene is CCCCCCOc1ccc(-c2ccc(-c3ccc(CC)cc3)c(F)c2)c(F)c1F.
What is the InChIKey of 1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene?
The InChIKey is OPGXFAPOOOGBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3O/c1-3-5-6-7-16-30-24-15-14-22(25(28)26(24)29)20-12-13-21(23(27)17-20)19-10-8-18(4-2)9-11-19/h8-15,17H,3-7,16H2,1-2H3.
What are the key properties of 1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene?
1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene has a molecular weight of 412.50 g/mol, XLogP of 7.96, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene is sourced from PubChem (CID 121369845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).