1-[3-ethoxy-6,6-bis(4-fluorophenyl)-3-hydroxydioxan-4-yl]ethanone

C20H20F2O5 — CID 134929167

IUPAC1-[3-ethoxy-6,6-bis(4-fluorophenyl)-3-hydroxydioxan-4-yl]ethanone
SMILESCCOC1(O)OOC(c2ccc(F)cc2)(c2ccc(F)cc2)CC1C(C)=O
InChIInChI=1S/C20H20F2O5/c1-3-25-20(24)18(13(2)23)12-19(26-27-20,14-4-8-16(21)9-5-14)15-6-10-17(22)11-7-15/h4-11,18,24H,3,12H2,1-2H3
InChIKeyDZDCORSZUUMBBR-UHFFFAOYSA-N
MW378.37 g/mol
LogP3.45
Rot. Bonds5

About 1-[3-ethoxy-6,6-bis(4-fluorophenyl)-3-hydroxydioxan-4-yl]ethanone

1-[3-ethoxy-6,6-bis(4-fluorophenyl)-3-hydroxydioxan-4-yl]ethanone (PubChem CID 134929167) has the molecular formula C20H20F2O5 and a molecular weight of 378.37 g/mol. Its IUPAC name is 1-[3-ethoxy-6,6-bis(4-fluorophenyl)-3-hydroxydioxan-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-ethoxy-6,6-bis(4-fluorophenyl)-3-hydroxydioxan-4-yl]ethanone
PubChem CID134929167
Molecular FormulaC20H20F2O5
Molecular Weight378.37 g/mol
Exact Mass378.13
IUPAC Name1-[3-ethoxy-6,6-bis(4-fluorophenyl)-3-hydroxydioxan-4-yl]ethanone
SMILESCCOC1(O)OOC(c2ccc(F)cc2)(c2ccc(F)cc2)CC1C(C)=O
InChIInChI=1S/C20H20F2O5/c1-3-25-20(24)18(13(2)23)12-19(26-27-20,14-4-8-16(21)9-5-14)15-6-10-17(22)11-7-15/h4-11,18,24H,3,12H2,1-2H3
InChIKeyDZDCORSZUUMBBR-UHFFFAOYSA-N
XLogP3.45
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
CID 21782621
Methyl 3-methoxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
CID 155514376
Methyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate
CID 155548663
1-[6,6-Bis(4-fluorophenyl)-3-hydroxy-3-methyldioxan-4-yl]ethanone
CID 14872232
1-(3-Hydroxy-3,4-dimethyl-6,6-diphenyldioxan-4-yl)ethanone
CID 14983159
1-[3-Hydroxy-3-methyl-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone
CID 14872231
1-(3-Hydroxy-3-methyl-6-phenyldioxan-4-yl)ethanone
CID 14872233
ethyl (2R,3R)-2-fluoro-3-hydroxy-3,4-diphenylbutanoate
CID 21606741
Ethyl 3,3-bis(4-fluorophenyl)-3-hydroxy-2-(1-methylethyl)propionate
CID 14033523
Butyl 2-cyclopropyl-3,3-bis(4-fluorophenyl)-3-hydroxypropionate
CID 15133032
Ethyl 2-cyclohexyl-3,3-bis(4-fluorophenyl)-3-hydroxypropionate
CID 15133036
Ethyl 3,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropionate
CID 15133037

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethoxy-6,6-bis(4-fluorophenyl)-3-hydroxydioxan-4-yl]ethanone?
The IUPAC name of 1-[3-ethoxy-6,6-bis(4-fluorophenyl)-3-hydroxydioxan-4-yl]ethanone (CID 134929167) is 1-[3-ethoxy-6,6-bis(4-fluorophenyl)-3-hydroxydioxan-4-yl]ethanone.
What is the SMILES notation for 1-[3-ethoxy-6,6-bis(4-fluorophenyl)-3-hydroxydioxan-4-yl]ethanone?
The canonical SMILES for 1-[3-ethoxy-6,6-bis(4-fluorophenyl)-3-hydroxydioxan-4-yl]ethanone is CCOC1(O)OOC(c2ccc(F)cc2)(c2ccc(F)cc2)CC1C(C)=O.
What is the InChIKey of 1-[3-ethoxy-6,6-bis(4-fluorophenyl)-3-hydroxydioxan-4-yl]ethanone?
The InChIKey is DZDCORSZUUMBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2O5/c1-3-25-20(24)18(13(2)23)12-19(26-27-20,14-4-8-16(21)9-5-14)15-6-10-17(22)11-7-15/h4-11,18,24H,3,12H2,1-2H3.
What are the key properties of 1-[3-ethoxy-6,6-bis(4-fluorophenyl)-3-hydroxydioxan-4-yl]ethanone?
1-[3-ethoxy-6,6-bis(4-fluorophenyl)-3-hydroxydioxan-4-yl]ethanone has a molecular weight of 378.37 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethoxy-6,6-bis(4-fluorophenyl)-3-hydroxydioxan-4-yl]ethanone is sourced from PubChem (CID 134929167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).