5-[5,5-bis(4-fluorophenyl)pentoxy]-2-phenyl-1,3-dioxane

C27H28F2O3 — CID 162668814

IUPAC5-[5,5-bis(4-fluorophenyl)pentoxy]-2-phenyl-1,3-dioxane
SMILESFc1ccc(C(CCCCOC2COC(c3ccccc3)OC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H28F2O3/c28-23-13-9-20(10-14-23)26(21-11-15-24(29)16-12-21)8-4-5-17-30-25-18-31-27(32-19-25)22-6-2-1-3-7-22/h1-3,6-7,9-16,25-27H,4-5,8,17-19H2
InChIKeyXXMVQWPLSMBIJS-UHFFFAOYSA-N
MW438.51 g/mol
LogP6.40
Rot. Bonds9

About 5-[5,5-bis(4-fluorophenyl)pentoxy]-2-phenyl-1,3-dioxane

5-[5,5-bis(4-fluorophenyl)pentoxy]-2-phenyl-1,3-dioxane (PubChem CID 162668814) has the molecular formula C27H28F2O3 and a molecular weight of 438.51 g/mol. Its IUPAC name is 5-[5,5-bis(4-fluorophenyl)pentoxy]-2-phenyl-1,3-dioxane.

Molecular Properties

Compound Name5-[5,5-bis(4-fluorophenyl)pentoxy]-2-phenyl-1,3-dioxane
PubChem CID162668814
Molecular FormulaC27H28F2O3
Molecular Weight438.51 g/mol
Exact Mass438.20
IUPAC Name5-[5,5-bis(4-fluorophenyl)pentoxy]-2-phenyl-1,3-dioxane
SMILESFc1ccc(C(CCCCOC2COC(c3ccccc3)OC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H28F2O3/c28-23-13-9-20(10-14-23)26(21-11-15-24(29)16-12-21)8-4-5-17-30-25-18-31-27(32-19-25)22-6-2-1-3-7-22/h1-3,6-7,9-16,25-27H,4-5,8,17-19H2
InChIKeyXXMVQWPLSMBIJS-UHFFFAOYSA-N
XLogP6.40
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 56.40
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

1,1-Dibenzyloxy-2-phenylethane
CID 95980
2,4,6-Triphenyl-1,3-dioxane
CID 568919
Rel-(4a'R,7a'R)-6',7a'-bis(4-fluorophenyl)-4a',7a'-dihydro-7'H-spiro[cyclopentane-1,3'-cyclopenta[e][1,2,4]trioxine]
CID 9976417
1,3-Dioxane, 4,4-dimethyl-2,6-diphenyl-
CID 53425980
(1S,6R,9S,12R)-9-(4-fluorophenyl)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
CID 10865542
trans-5-Butyl-2-(3',3'',4'',5''-tetrafluoro-1,1':4',1''-terphenyl-4-yl)-1,3-dioxane
CID 132042669
Orthobenzoic acid, p-fluoro-, cyclic ester with 2-cyclohexyl-2-(hydroxymethyl)-1,3-propanediol
CID 175730
1,3-Dioxane, 4,4,6-trimethyl-2-(4-(1-methylethyl)phenyl)-
CID 97844
3,3-Bis(4-fluorophenyl)-8-phenyl-1,2,4-trioxaspiro[4.5]decane
CID 11315791
(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-(4-phenylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 15954369
(2S,3R,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 68654071
(4aR,7aR)-6,7a-bis(4-fluorophenyl)spiro[4a,7-dihydrocyclopenta[e][1,2,4]trioxine-3,4'-oxane]
CID 11859061

Frequently Asked Questions

What is the IUPAC name of 5-[5,5-bis(4-fluorophenyl)pentoxy]-2-phenyl-1,3-dioxane?
The IUPAC name of 5-[5,5-bis(4-fluorophenyl)pentoxy]-2-phenyl-1,3-dioxane (CID 162668814) is 5-[5,5-bis(4-fluorophenyl)pentoxy]-2-phenyl-1,3-dioxane.
What is the SMILES notation for 5-[5,5-bis(4-fluorophenyl)pentoxy]-2-phenyl-1,3-dioxane?
The canonical SMILES for 5-[5,5-bis(4-fluorophenyl)pentoxy]-2-phenyl-1,3-dioxane is Fc1ccc(C(CCCCOC2COC(c3ccccc3)OC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 5-[5,5-bis(4-fluorophenyl)pentoxy]-2-phenyl-1,3-dioxane?
The InChIKey is XXMVQWPLSMBIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2O3/c28-23-13-9-20(10-14-23)26(21-11-15-24(29)16-12-21)8-4-5-17-30-25-18-31-27(32-19-25)22-6-2-1-3-7-22/h1-3,6-7,9-16,25-27H,4-5,8,17-19H2.
What are the key properties of 5-[5,5-bis(4-fluorophenyl)pentoxy]-2-phenyl-1,3-dioxane?
5-[5,5-bis(4-fluorophenyl)pentoxy]-2-phenyl-1,3-dioxane has a molecular weight of 438.51 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5,5-bis(4-fluorophenyl)pentoxy]-2-phenyl-1,3-dioxane is sourced from PubChem (CID 162668814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).