4,6-difluoro-3-(5-propylnonoxy)-7-(trifluoromethoxy)dibenzofuran

C25H29F5O3 — CID 122606063

IUPAC4,6-difluoro-3-(5-propylnonoxy)-7-(trifluoromethoxy)dibenzofuran
SMILESCCCCC(CCC)CCCCOc1ccc2c(oc3c(F)c(OC(F)(F)F)ccc32)c1F
InChIInChI=1S/C25H29F5O3/c1-3-5-9-16(8-4-2)10-6-7-15-31-19-13-11-17-18-12-14-20(33-25(28,29)30)22(27)24(18)32-23(17)21(19)26/h11-14,16H,3-10,15H2,1-2H3
InChIKeyJLCPDXJGQFJRIW-UHFFFAOYSA-N
MW472.49 g/mol
LogP8.92
Rot. Bonds12

About 4,6-difluoro-3-(5-propylnonoxy)-7-(trifluoromethoxy)dibenzofuran

4,6-difluoro-3-(5-propylnonoxy)-7-(trifluoromethoxy)dibenzofuran (PubChem CID 122606063) has the molecular formula C25H29F5O3 and a molecular weight of 472.49 g/mol. Its IUPAC name is 4,6-difluoro-3-(5-propylnonoxy)-7-(trifluoromethoxy)dibenzofuran.

Molecular Properties

Compound Name4,6-difluoro-3-(5-propylnonoxy)-7-(trifluoromethoxy)dibenzofuran
PubChem CID122606063
Molecular FormulaC25H29F5O3
Molecular Weight472.49 g/mol
Exact Mass472.20
IUPAC Name4,6-difluoro-3-(5-propylnonoxy)-7-(trifluoromethoxy)dibenzofuran
SMILESCCCCC(CCC)CCCCOc1ccc2c(oc3c(F)c(OC(F)(F)F)ccc32)c1F
InChIInChI=1S/C25H29F5O3/c1-3-5-9-16(8-4-2)10-6-7-15-31-19-13-11-17-18-12-14-20(33-25(28,29)30)22(27)24(18)32-23(17)21(19)26/h11-14,16H,3-10,15H2,1-2H3
InChIKeyJLCPDXJGQFJRIW-UHFFFAOYSA-N
XLogP8.92
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,6-difluoro-3-(5-propylnonoxy)-7-(trifluoromethoxy)dibenzofuran with MolForge

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Related Compounds

3-butoxy-4,6-difluoro-7-pentoxydibenzofuran
CID 118372770
3-ethoxy-4,6-difluoro-7-pentoxydibenzofuran
CID 118372758
3-butoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran
CID 121245762
3-butoxy-4,6-difluoro-7-methoxydibenzofuran
CID 121245755
(1S)-1-(4,6-difluoro-7-hexoxydibenzofuran-3-yl)propan-1-ol
CID 125490766
(1R)-1-(7-butoxy-4,6-difluorodibenzofuran-3-yl)propan-1-ol
CID 125490777
3-ethyl-4,6-difluoro-7-propoxydibenzofuran
CID 142394291
3-butoxy-7-(cyclopentylmethoxy)-4,6-difluorodibenzofuran
CID 134454098
4,6-difluoro-3-propoxy-7-propyldibenzofuran
CID 118372761
4,6-difluoro-7-(4-methylpentoxy)dibenzofuran-3-ol
CID 123550664
3-butoxy-7-cyclopentylsulfanyl-4,6-difluorodibenzofuran
CID 146324940
1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene
CID 21267305

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-3-(5-propylnonoxy)-7-(trifluoromethoxy)dibenzofuran?
The IUPAC name of 4,6-difluoro-3-(5-propylnonoxy)-7-(trifluoromethoxy)dibenzofuran (CID 122606063) is 4,6-difluoro-3-(5-propylnonoxy)-7-(trifluoromethoxy)dibenzofuran.
What is the SMILES notation for 4,6-difluoro-3-(5-propylnonoxy)-7-(trifluoromethoxy)dibenzofuran?
The canonical SMILES for 4,6-difluoro-3-(5-propylnonoxy)-7-(trifluoromethoxy)dibenzofuran is CCCCC(CCC)CCCCOc1ccc2c(oc3c(F)c(OC(F)(F)F)ccc32)c1F.
What is the InChIKey of 4,6-difluoro-3-(5-propylnonoxy)-7-(trifluoromethoxy)dibenzofuran?
The InChIKey is JLCPDXJGQFJRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F5O3/c1-3-5-9-16(8-4-2)10-6-7-15-31-19-13-11-17-18-12-14-20(33-25(28,29)30)22(27)24(18)32-23(17)21(19)26/h11-14,16H,3-10,15H2,1-2H3.
What are the key properties of 4,6-difluoro-3-(5-propylnonoxy)-7-(trifluoromethoxy)dibenzofuran?
4,6-difluoro-3-(5-propylnonoxy)-7-(trifluoromethoxy)dibenzofuran has a molecular weight of 472.49 g/mol, XLogP of 8.92, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-3-(5-propylnonoxy)-7-(trifluoromethoxy)dibenzofuran is sourced from PubChem (CID 122606063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).