1-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane

C23H26F2O3 — CID 118634228

IUPAC1-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane
SMILESCCCOc1ccc(-c2ccc(C34CCC(CC)(CO3)CO4)cc2)c(F)c1F
InChIInChI=1S/C23H26F2O3/c1-3-13-26-19-10-9-18(20(24)21(19)25)16-5-7-17(8-6-16)23-12-11-22(4-2,14-27-23)15-28-23/h5-10H,3-4,11-15H2,1-2H3
InChIKeyAVCGHVMYEDHVIK-UHFFFAOYSA-N
MW388.45 g/mol
LogP5.81
Rot. Bonds6

About 1-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane

1-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane (PubChem CID 118634228) has the molecular formula C23H26F2O3 and a molecular weight of 388.45 g/mol. Its IUPAC name is 1-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane
PubChem CID118634228
Molecular FormulaC23H26F2O3
Molecular Weight388.45 g/mol
Exact Mass388.19
IUPAC Name1-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane
SMILESCCCOc1ccc(-c2ccc(C34CCC(CC)(CO3)CO4)cc2)c(F)c1F
InChIInChI=1S/C23H26F2O3/c1-3-13-26-19-10-9-18(20(24)21(19)25)16-5-7-17(8-6-16)23-12-11-22(4-2,14-27-23)15-28-23/h5-10H,3-4,11-15H2,1-2H3
InChIKeyAVCGHVMYEDHVIK-UHFFFAOYSA-N
XLogP5.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane with MolForge

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Related Compounds

4-Ethoxy-4'-(4-ethylcyclohexyl)-2,3-difluorobiphenyl
CID 58997815
4-Ethoxy-2,3-difluoro-4'-propyl-1,1'-biphenyl
CID 68642346
4a(2)-Butyl-4-ethoxy-2,3-difluoro-1,1a(2)-biphenyl
CID 60015136
3~4~-Ethoxy-3~2~,3~3~-difluoro-1~4~-propyl-1~1~,1~2~,1~3~,1~4~,1~5~,1~6~-hexahydro-1~1~,2~1~:2~4~,3~1~-terphenyl
CID 18681376
1,1':4',1''-Terphenyl, 4''-butoxy-4-ethyl-2',2'',3''-trifluoro-
CID 85873349
5PEt2OdFB
CID 17990426
4-Ethoxy-2,3-difluoro-4'-pentyl-1,1'-biphenyl
CID 19107844
2PEt2OdFB
CID 19767204
4-Ethoxy-2',3-difluoro-4''-propyl-1,1':4',1''-terphenyl
CID 23391130
4-Ethoxy-2',4''-difluoro-1,1':4',1''-terphenyl
CID 23391132
F4OdFT
CID 23391138
4-Butoxy-2',3-difluoro-4''-methyl-1,1':4',1''-terphenyl
CID 23391139

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane?
The IUPAC name of 1-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane (CID 118634228) is 1-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane is CCCOc1ccc(-c2ccc(C34CCC(CC)(CO3)CO4)cc2)c(F)c1F.
What is the InChIKey of 1-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane?
The InChIKey is AVCGHVMYEDHVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2O3/c1-3-13-26-19-10-9-18(20(24)21(19)25)16-5-7-17(8-6-16)23-12-11-22(4-2,14-27-23)15-28-23/h5-10H,3-4,11-15H2,1-2H3.
What are the key properties of 1-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane?
1-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane has a molecular weight of 388.45 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane is sourced from PubChem (CID 118634228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).