2-(3-phenylmethoxyphenyl)-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane

C33H24F26O3 — CID 10197435

IUPAC2-(3-phenylmethoxyphenyl)-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COC(c2cccc(OCc3ccccc3)c2)OC1
InChIInChI=1S/C33H24F26O3/c34-22(35,24(38,39)26(42,43)28(46,47)30(50,51)32(54,55)56)11-9-21(10-12-23(36,37)25(40,41)27(44,45)29(48,49)31(52,53)33(57,58)59)15-61-20(62-16-21)18-7-4-8-19(13-18)60-14-17-5-2-1-3-6-17/h1-8,13,20H,9-12,14-16H2
InChIKeySOHSSQCMCFDWEM-UHFFFAOYSA-N
MW962.50 g/mol
LogP13.34
Rot. Bonds18

About 2-(3-phenylmethoxyphenyl)-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane

2-(3-phenylmethoxyphenyl)-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane (PubChem CID 10197435) has the molecular formula C33H24F26O3 and a molecular weight of 962.50 g/mol. Its IUPAC name is 2-(3-phenylmethoxyphenyl)-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(3-phenylmethoxyphenyl)-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane
PubChem CID10197435
Molecular FormulaC33H24F26O3
Molecular Weight962.50 g/mol
Exact Mass962.13
IUPAC Name2-(3-phenylmethoxyphenyl)-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COC(c2cccc(OCc3ccccc3)c2)OC1
InChIInChI=1S/C33H24F26O3/c34-22(35,24(38,39)26(42,43)28(46,47)30(50,51)32(54,55)56)11-9-21(10-12-23(36,37)25(40,41)27(44,45)29(48,49)31(52,53)33(57,58)59)15-61-20(62-16-21)18-7-4-8-19(13-18)60-14-17-5-2-1-3-6-17/h1-8,13,20H,9-12,14-16H2
InChIKeySOHSSQCMCFDWEM-UHFFFAOYSA-N
XLogP13.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.50
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-(3-phenylmethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile
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(3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)piperidin-3-ol
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[(4R,5R)-5-[bis(3,5-dimethylphenyl)-hydroxymethyl]-2-(3-phenylmethoxyphenyl)-1,3-dioxolan-4-yl]-bis(3,5-dimethylphenyl)methanol
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ethyl 4-hydroxy-2-oxo-6-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylmethoxyphenyl)-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane?
The IUPAC name of 2-(3-phenylmethoxyphenyl)-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane (CID 10197435) is 2-(3-phenylmethoxyphenyl)-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane.
What is the SMILES notation for 2-(3-phenylmethoxyphenyl)-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane?
The canonical SMILES for 2-(3-phenylmethoxyphenyl)-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COC(c2cccc(OCc3ccccc3)c2)OC1.
What is the InChIKey of 2-(3-phenylmethoxyphenyl)-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane?
The InChIKey is SOHSSQCMCFDWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F26O3/c34-22(35,24(38,39)26(42,43)28(46,47)30(50,51)32(54,55)56)11-9-21(10-12-23(36,37)25(40,41)27(44,45)29(48,49)31(52,53)33(57,58)59)15-61-20(62-16-21)18-7-4-8-19(13-18)60-14-17-5-2-1-3-6-17/h1-8,13,20H,9-12,14-16H2.
What are the key properties of 2-(3-phenylmethoxyphenyl)-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane?
2-(3-phenylmethoxyphenyl)-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane has a molecular weight of 962.50 g/mol, XLogP of 13.34, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylmethoxyphenyl)-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane is sourced from PubChem (CID 10197435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).