4,6-difluoro-3-pentoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran

C20H34F2O3 — CID 118400813

IUPAC4,6-difluoro-3-pentoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
SMILESCCCCCOC1CCC2C3CCC(OCCC)C(F)C3OC2C1F
InChIInChI=1S/C20H34F2O3/c1-3-5-6-12-24-16-10-8-14-13-7-9-15(23-11-4-2)17(21)19(13)25-20(14)18(16)22/h13-20H,3-12H2,1-2H3
InChIKeyLDFXMXBDJRGWIV-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.62
Rot. Bonds8

About 4,6-difluoro-3-pentoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran

4,6-difluoro-3-pentoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran (PubChem CID 118400813) has the molecular formula C20H34F2O3 and a molecular weight of 360.49 g/mol. Its IUPAC name is 4,6-difluoro-3-pentoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran.

Molecular Properties

Compound Name4,6-difluoro-3-pentoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
PubChem CID118400813
Molecular FormulaC20H34F2O3
Molecular Weight360.49 g/mol
Exact Mass360.25
IUPAC Name4,6-difluoro-3-pentoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
SMILESCCCCCOC1CCC2C3CCC(OCCC)C(F)C3OC2C1F
InChIInChI=1S/C20H34F2O3/c1-3-5-6-12-24-16-10-8-14-13-7-9-15(23-11-4-2)17(21)19(13)25-20(14)18(16)22/h13-20H,3-12H2,1-2H3
InChIKeyLDFXMXBDJRGWIV-UHFFFAOYSA-N
XLogP4.62
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-3-pentoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
The IUPAC name of 4,6-difluoro-3-pentoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran (CID 118400813) is 4,6-difluoro-3-pentoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran.
What is the SMILES notation for 4,6-difluoro-3-pentoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
The canonical SMILES for 4,6-difluoro-3-pentoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran is CCCCCOC1CCC2C3CCC(OCCC)C(F)C3OC2C1F.
What is the InChIKey of 4,6-difluoro-3-pentoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
The InChIKey is LDFXMXBDJRGWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F2O3/c1-3-5-6-12-24-16-10-8-14-13-7-9-15(23-11-4-2)17(21)19(13)25-20(14)18(16)22/h13-20H,3-12H2,1-2H3.
What are the key properties of 4,6-difluoro-3-pentoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
4,6-difluoro-3-pentoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran has a molecular weight of 360.49 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-3-pentoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran is sourced from PubChem (CID 118400813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).