3-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluoro-7-pentyldibenzofuran

C25H28F4O2 — CID 140909303

IUPAC3-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluoro-7-pentyldibenzofuran
SMILESCCCCCc1cc2oc3cc(C4CCC(OCC)CC4)c(F)c(F)c3c2c(F)c1F
InChIInChI=1S/C25H28F4O2/c1-3-5-6-7-15-12-18-20(24(28)22(15)26)21-19(31-18)13-17(23(27)25(21)29)14-8-10-16(11-9-14)30-4-2/h12-14,16H,3-11H2,1-2H3
InChIKeyLBBGARQYNKJXQK-UHFFFAOYSA-N
MW436.49 g/mol
LogP7.94
Rot. Bonds7

About 3-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluoro-7-pentyldibenzofuran

3-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluoro-7-pentyldibenzofuran (PubChem CID 140909303) has the molecular formula C25H28F4O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 3-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluoro-7-pentyldibenzofuran.

Molecular Properties

Compound Name3-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluoro-7-pentyldibenzofuran
PubChem CID140909303
Molecular FormulaC25H28F4O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name3-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluoro-7-pentyldibenzofuran
SMILESCCCCCc1cc2oc3cc(C4CCC(OCC)CC4)c(F)c(F)c3c2c(F)c1F
InChIInChI=1S/C25H28F4O2/c1-3-5-6-7-15-12-18-20(24(28)22(15)26)21-19(31-18)13-17(23(27)25(21)29)14-8-10-16(11-9-14)30-4-2/h12-14,16H,3-11H2,1-2H3
InChIKeyLBBGARQYNKJXQK-UHFFFAOYSA-N
XLogP7.94
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 57.94
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

1,2,8,9-tetrafluoro-3-methoxy-7-pentyldibenzofuran
CID 140909159
1,2,8,9-tetrafluoro-3-[4-(4-pentylphenyl)cyclohexyl]-7-(4-propylcyclohexyl)dibenzofuran
CID 140909314
1,2,8,9-tetrafluoro-3-[4-(4-pentylphenyl)phenyl]-7-(4-propylcyclohexyl)dibenzofuran
CID 140909217
1-[4-[(2,3-difluoro-4-pentylphenyl)methoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 58141762
1,2,8,9-tetrafluoro-3-[2-(4-pentylphenyl)ethyl]-7-[2-(4-propylphenyl)ethyl]dibenzofuran
CID 140909243
2,3-difluoro-1-pentyl-4-(4-propylcyclohexyl)benzene
CID 19103585
1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene
CID 89429702
1-[2-(2,3-difluoro-4-pentoxyphenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
CID 122643372
1,2,8,9-tetrafluoro-3-pentoxy-7-[(4-propylcyclohexyl)methoxy]dibenzofuran
CID 140909283
3-cyclobutyl-7-ethoxy-1,2,8-trifluorodibenzofuran
CID 140909249
1-cyclopropyl-2-hexylbenzene
CID 172995295
1-[[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-pentylbenzene
CID 154607202

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluoro-7-pentyldibenzofuran?
The IUPAC name of 3-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluoro-7-pentyldibenzofuran (CID 140909303) is 3-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluoro-7-pentyldibenzofuran.
What is the SMILES notation for 3-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluoro-7-pentyldibenzofuran?
The canonical SMILES for 3-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluoro-7-pentyldibenzofuran is CCCCCc1cc2oc3cc(C4CCC(OCC)CC4)c(F)c(F)c3c2c(F)c1F.
What is the InChIKey of 3-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluoro-7-pentyldibenzofuran?
The InChIKey is LBBGARQYNKJXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4O2/c1-3-5-6-7-15-12-18-20(24(28)22(15)26)21-19(31-18)13-17(23(27)25(21)29)14-8-10-16(11-9-14)30-4-2/h12-14,16H,3-11H2,1-2H3.
What are the key properties of 3-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluoro-7-pentyldibenzofuran?
3-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluoro-7-pentyldibenzofuran has a molecular weight of 436.49 g/mol, XLogP of 7.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluoro-7-pentyldibenzofuran is sourced from PubChem (CID 140909303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).