ethyl 5,5-diphenyl-2-(2-phenylethyl)-1,3-dioxane-2-carboxylate

C27H28O4 — CID 141017427

IUPACethyl 5,5-diphenyl-2-(2-phenylethyl)-1,3-dioxane-2-carboxylate
SMILESCCOC(=O)C1(CCc2ccccc2)OCC(c2ccccc2)(c2ccccc2)CO1
InChIInChI=1S/C27H28O4/c1-2-29-25(28)27(19-18-22-12-6-3-7-13-22)30-20-26(21-31-27,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17H,2,18-21H2,1H3
InChIKeyTUSDFJSPUGTFGV-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.91
Rot. Bonds7

About ethyl 5,5-diphenyl-2-(2-phenylethyl)-1,3-dioxane-2-carboxylate

ethyl 5,5-diphenyl-2-(2-phenylethyl)-1,3-dioxane-2-carboxylate (PubChem CID 141017427) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is ethyl 5,5-diphenyl-2-(2-phenylethyl)-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-diphenyl-2-(2-phenylethyl)-1,3-dioxane-2-carboxylate
PubChem CID141017427
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Nameethyl 5,5-diphenyl-2-(2-phenylethyl)-1,3-dioxane-2-carboxylate
SMILESCCOC(=O)C1(CCc2ccccc2)OCC(c2ccccc2)(c2ccccc2)CO1
InChIInChI=1S/C27H28O4/c1-2-29-25(28)27(19-18-22-12-6-3-7-13-22)30-20-26(21-31-27,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17H,2,18-21H2,1H3
InChIKeyTUSDFJSPUGTFGV-UHFFFAOYSA-N
XLogP4.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-oxo-3-(2-phenylethyl)oxolane-3-carboxylate
CID 22618821
2-(4-chlorophenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid;ethyl 2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylate;2-(4-methoxyphenyl)-5,5-diphenyl-1,3-dioxane-2-carboxylic acid
CID 159415950
ethyl [2-(6-phenylhexyl)oxiran-2-yl] carbonate
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CID 163398797
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CID 69201738
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CID 166441676
benzene;ethyl acetate;3-phenylpropan-1-ol
CID 158644115
ethyl 1-benzylcyclopropane-1-carboxylate
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ethyl 3-benzyl-4-hydroxy-5-oxo-2-(2-phenylethyl)furan-2-carboxylate
CID 66848241
ethyl (1S,6R,8S)-8-phenyl-7-oxabicyclo[4.2.0]octane-8-carboxylate
CID 102068340
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CID 13218449

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-diphenyl-2-(2-phenylethyl)-1,3-dioxane-2-carboxylate?
The IUPAC name of ethyl 5,5-diphenyl-2-(2-phenylethyl)-1,3-dioxane-2-carboxylate (CID 141017427) is ethyl 5,5-diphenyl-2-(2-phenylethyl)-1,3-dioxane-2-carboxylate.
What is the SMILES notation for ethyl 5,5-diphenyl-2-(2-phenylethyl)-1,3-dioxane-2-carboxylate?
The canonical SMILES for ethyl 5,5-diphenyl-2-(2-phenylethyl)-1,3-dioxane-2-carboxylate is CCOC(=O)C1(CCc2ccccc2)OCC(c2ccccc2)(c2ccccc2)CO1.
What is the InChIKey of ethyl 5,5-diphenyl-2-(2-phenylethyl)-1,3-dioxane-2-carboxylate?
The InChIKey is TUSDFJSPUGTFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4/c1-2-29-25(28)27(19-18-22-12-6-3-7-13-22)30-20-26(21-31-27,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17H,2,18-21H2,1H3.
What are the key properties of ethyl 5,5-diphenyl-2-(2-phenylethyl)-1,3-dioxane-2-carboxylate?
ethyl 5,5-diphenyl-2-(2-phenylethyl)-1,3-dioxane-2-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-diphenyl-2-(2-phenylethyl)-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 141017427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).