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

C21H36F2O3 — CID 118400807

IUPAC4,6-difluoro-3-hexoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
SMILESCCCCCCOC1CCC2C3CCC(OCCC)C(F)C3OC2C1F
InChIInChI=1S/C21H36F2O3/c1-3-5-6-7-13-25-17-11-9-15-14-8-10-16(24-12-4-2)18(22)20(14)26-21(15)19(17)23/h14-21H,3-13H2,1-2H3
InChIKeyMFONAUOUQQCPRP-UHFFFAOYSA-N
MW374.51 g/mol
LogP5.01
Rot. Bonds9

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

4,6-difluoro-3-hexoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran (PubChem CID 118400807) has the molecular formula C21H36F2O3 and a molecular weight of 374.51 g/mol. Its IUPAC name is 4,6-difluoro-3-hexoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran.

Molecular Properties

Compound Name4,6-difluoro-3-hexoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
PubChem CID118400807
Molecular FormulaC21H36F2O3
Molecular Weight374.51 g/mol
Exact Mass374.26
IUPAC Name4,6-difluoro-3-hexoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
SMILESCCCCCCOC1CCC2C3CCC(OCCC)C(F)C3OC2C1F
InChIInChI=1S/C21H36F2O3/c1-3-5-6-7-13-25-17-11-9-15-14-8-10-16(24-12-4-2)18(22)20(14)26-21(15)19(17)23/h14-21H,3-13H2,1-2H3
InChIKeyMFONAUOUQQCPRP-UHFFFAOYSA-N
XLogP5.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 55.01
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-hexoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-3-hexoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
The IUPAC name of 4,6-difluoro-3-hexoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran (CID 118400807) is 4,6-difluoro-3-hexoxy-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-hexoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
The canonical SMILES for 4,6-difluoro-3-hexoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran is CCCCCCOC1CCC2C3CCC(OCCC)C(F)C3OC2C1F.
What is the InChIKey of 4,6-difluoro-3-hexoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
The InChIKey is MFONAUOUQQCPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F2O3/c1-3-5-6-7-13-25-17-11-9-15-14-8-10-16(24-12-4-2)18(22)20(14)26-21(15)19(17)23/h14-21H,3-13H2,1-2H3.
What are the key properties of 4,6-difluoro-3-hexoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
4,6-difluoro-3-hexoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran has a molecular weight of 374.51 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-3-hexoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran is sourced from PubChem (CID 118400807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).