2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-pentyl-1,3-dioxane

C23H24F6O3 — CID 20576305

IUPAC2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2ccc(OC(F)(F)c3ccc(C)c(F)c3F)c(F)c2F)OC1
InChIInChI=1S/C23H24F6O3/c1-3-4-5-6-14-11-30-22(31-12-14)15-8-10-17(21(27)19(15)25)32-23(28,29)16-9-7-13(2)18(24)20(16)26/h7-10,14,22H,3-6,11-12H2,1-2H3
InChIKeyPJRDHDQGKVWZFG-UHFFFAOYSA-N
MW462.43 g/mol
LogP6.92
Rot. Bonds8

About 2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-pentyl-1,3-dioxane

2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-pentyl-1,3-dioxane (PubChem CID 20576305) has the molecular formula C23H24F6O3 and a molecular weight of 462.43 g/mol. Its IUPAC name is 2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-pentyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-pentyl-1,3-dioxane
PubChem CID20576305
Molecular FormulaC23H24F6O3
Molecular Weight462.43 g/mol
Exact Mass462.16
IUPAC Name2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2ccc(OC(F)(F)c3ccc(C)c(F)c3F)c(F)c2F)OC1
InChIInChI=1S/C23H24F6O3/c1-3-4-5-6-14-11-30-22(31-12-14)15-8-10-17(21(27)19(15)25)32-23(28,29)16-9-7-13(2)18(24)20(16)26/h7-10,14,22H,3-6,11-12H2,1-2H3
InChIKeyPJRDHDQGKVWZFG-UHFFFAOYSA-N
XLogP6.92
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.43
LogP ≤ 56.92
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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Related Compounds

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
5-Ethyl-2-[3',5'-difluoro-4'-[difluoro(3,4,5-trifluorophenoxy)methyl]-1,1'-biphenyl-4-yl]tetrahydro-2H-pyran
CID 58995748
4-Ethoxy-4'-(4-ethylcyclohexyl)-2,3-difluorobiphenyl
CID 58997815
4-Ethoxy-2,3-difluoro-4'-propyl-1,1'-biphenyl
CID 68642346
3-(4-Methoxyphenyl)-6-(4-methylphenyl)-1,2,4,5-tetraoxane
CID 44573093
3-(4-Methoxyphenyl)-6-(4-propylphenyl)-1,2,4,5-tetraoxane
CID 45269906
2-[4'-[Difluoro(3,4,5-trifluorophenoxy)methyl]-3',5'-difluoro-1,1'-biphenyl-4-yl]-5-propyltetrahydro-2H-pyran
CID 57957986
3-(4-Methoxyphenyl)-6-(4-propan-2-ylphenyl)-1,2,4,5-tetraoxane
CID 45270727
(2R,3S,4S,5S,6R)-2-[4-(3-fluorophenyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46838630
2-[2-(4-Benzylphenoxy)ethoxy]oxane
CID 10781413
4-Ethoxy-2,3-difluoro-4'-pentyl-1,1'-biphenyl
CID 19107844
1,1'-Biphenyl, 4-ethoxy-2,3-difluoro-4'-(trans-4-pentylcyclohexyl)-
CID 19609417

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-pentyl-1,3-dioxane?
The IUPAC name of 2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-pentyl-1,3-dioxane (CID 20576305) is 2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-pentyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-pentyl-1,3-dioxane?
The canonical SMILES for 2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(c2ccc(OC(F)(F)c3ccc(C)c(F)c3F)c(F)c2F)OC1.
What is the InChIKey of 2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-pentyl-1,3-dioxane?
The InChIKey is PJRDHDQGKVWZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6O3/c1-3-4-5-6-14-11-30-22(31-12-14)15-8-10-17(21(27)19(15)25)32-23(28,29)16-9-7-13(2)18(24)20(16)26/h7-10,14,22H,3-6,11-12H2,1-2H3.
What are the key properties of 2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-pentyl-1,3-dioxane?
2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-pentyl-1,3-dioxane has a molecular weight of 462.43 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 20576305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).