3-(4-butylphenyl)-1,2,8,9-tetrafluoro-7-pentoxydibenzofuran

C27H26F4O2 — CID 140909181

IUPAC3-(4-butylphenyl)-1,2,8,9-tetrafluoro-7-pentoxydibenzofuran
SMILESCCCCCOc1cc2oc3cc(-c4ccc(CCCC)cc4)c(F)c(F)c3c2c(F)c1F
InChIInChI=1S/C27H26F4O2/c1-3-5-7-13-32-21-15-20-23(27(31)25(21)29)22-19(33-20)14-18(24(28)26(22)30)17-11-9-16(10-12-17)8-6-4-2/h9-12,14-15H,3-8,13H2,1-2H3
InChIKeyVOOJLWAMYGZYPY-UHFFFAOYSA-N
MW458.50 g/mol
LogP8.72
Rot. Bonds9

About 3-(4-butylphenyl)-1,2,8,9-tetrafluoro-7-pentoxydibenzofuran

3-(4-butylphenyl)-1,2,8,9-tetrafluoro-7-pentoxydibenzofuran (PubChem CID 140909181) has the molecular formula C27H26F4O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 3-(4-butylphenyl)-1,2,8,9-tetrafluoro-7-pentoxydibenzofuran.

Molecular Properties

Compound Name3-(4-butylphenyl)-1,2,8,9-tetrafluoro-7-pentoxydibenzofuran
PubChem CID140909181
Molecular FormulaC27H26F4O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name3-(4-butylphenyl)-1,2,8,9-tetrafluoro-7-pentoxydibenzofuran
SMILESCCCCCOc1cc2oc3cc(-c4ccc(CCCC)cc4)c(F)c(F)c3c2c(F)c1F
InChIInChI=1S/C27H26F4O2/c1-3-5-7-13-32-21-15-20-23(27(31)25(21)29)22-19(33-20)14-18(24(28)26(22)30)17-11-9-16(10-12-17)8-6-4-2/h9-12,14-15H,3-8,13H2,1-2H3
InChIKeyVOOJLWAMYGZYPY-UHFFFAOYSA-N
XLogP8.72
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-pentylphenyl)phenyl]-4-pentoxybenzene
CID 121369863
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene
CID 121369867
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
3-ethoxy-1,2,8-trifluoro-7-pentoxydibenzofuran
CID 140909238
1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene
CID 20621671
1,2,8,9-tetrafluoro-3-[4-(4-pentylphenyl)phenyl]-7-(4-propylcyclohexyl)dibenzofuran
CID 140909217
2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene
CID 102170800
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
1,2,8,9-tetrafluoro-3-pentoxy-7-[(4-propylcyclohexyl)methoxy]dibenzofuran
CID 140909283

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)-1,2,8,9-tetrafluoro-7-pentoxydibenzofuran?
The IUPAC name of 3-(4-butylphenyl)-1,2,8,9-tetrafluoro-7-pentoxydibenzofuran (CID 140909181) is 3-(4-butylphenyl)-1,2,8,9-tetrafluoro-7-pentoxydibenzofuran.
What is the SMILES notation for 3-(4-butylphenyl)-1,2,8,9-tetrafluoro-7-pentoxydibenzofuran?
The canonical SMILES for 3-(4-butylphenyl)-1,2,8,9-tetrafluoro-7-pentoxydibenzofuran is CCCCCOc1cc2oc3cc(-c4ccc(CCCC)cc4)c(F)c(F)c3c2c(F)c1F.
What is the InChIKey of 3-(4-butylphenyl)-1,2,8,9-tetrafluoro-7-pentoxydibenzofuran?
The InChIKey is VOOJLWAMYGZYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4O2/c1-3-5-7-13-32-21-15-20-23(27(31)25(21)29)22-19(33-20)14-18(24(28)26(22)30)17-11-9-16(10-12-17)8-6-4-2/h9-12,14-15H,3-8,13H2,1-2H3.
What are the key properties of 3-(4-butylphenyl)-1,2,8,9-tetrafluoro-7-pentoxydibenzofuran?
3-(4-butylphenyl)-1,2,8,9-tetrafluoro-7-pentoxydibenzofuran has a molecular weight of 458.50 g/mol, XLogP of 8.72, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-1,2,8,9-tetrafluoro-7-pentoxydibenzofuran is sourced from PubChem (CID 140909181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).