ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate

C20H16F6O4 — CID 23239561

IUPACethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@H]1O[C@H](c2ccc(C(F)(F)F)cc2)O[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F6O4/c1-2-28-17(27)16-15(11-3-7-13(8-4-11)19(21,22)23)29-18(30-16)12-5-9-14(10-6-12)20(24,25)26/h3-10,15-16,18H,2H2,1H3/t15-,16+,18-/m1/s1
InChIKeyRAFIQLODUBGAHJ-SOLBZPMBSA-N
MW434.33 g/mol
LogP5.44
Rot. Bonds4

About ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate

ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate (PubChem CID 23239561) has the molecular formula C20H16F6O4 and a molecular weight of 434.33 g/mol. Its IUPAC name is ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate
PubChem CID23239561
Molecular FormulaC20H16F6O4
Molecular Weight434.33 g/mol
Exact Mass434.10
IUPAC Nameethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@H]1O[C@H](c2ccc(C(F)(F)F)cc2)O[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F6O4/c1-2-28-17(27)16-15(11-3-7-13(8-4-11)19(21,22)23)29-18(30-16)12-5-9-14(10-6-12)20(24,25)26/h3-10,15-16,18H,2H2,1H3/t15-,16+,18-/m1/s1
InChIKeyRAFIQLODUBGAHJ-SOLBZPMBSA-N
XLogP5.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.33
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate
CID 102056771
ethyl (2R,4R,5R)-2,5-bis(4-chlorophenyl)-1,3-dioxolane-4-carboxylate
CID 23239564
ethyl (2R,4R,5S)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 102093716
ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 23239554
ethyl (4S,5R)-5-(2,6-dichlorophenyl)-2-phenyl-1,3-dioxolane-4-carboxylate
CID 118151807
(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid
CID 15205306
ethyl (4S,5R)-5-(2-chloro-6-methylphenyl)-2-phenyl-1,3-dioxolane-4-carboxylate
CID 144861664
ethyl 3-(4-phenylmethoxyphenyl)oxirane-2-carboxylate
CID 11277925
ethyl (2R)-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]oxirane-2-carboxylate
CID 174272319
ethyl (1R,3S,3aR,6aS)-4,6-dioxo-5-phenyl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 102495843
phenyl-[(2S,3R)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanone
CID 16753146
ethyl 3-[5-oxo-3-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propanoate
CID 54076639

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate (CID 23239561) is ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate is CCOC(=O)[C@H]1O[C@H](c2ccc(C(F)(F)F)cc2)O[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate?
The InChIKey is RAFIQLODUBGAHJ-SOLBZPMBSA-N. The full InChI is InChI=1S/C20H16F6O4/c1-2-28-17(27)16-15(11-3-7-13(8-4-11)19(21,22)23)29-18(30-16)12-5-9-14(10-6-12)20(24,25)26/h3-10,15-16,18H,2H2,1H3/t15-,16+,18-/m1/s1.
What are the key properties of ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate?
ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate has a molecular weight of 434.33 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 23239561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).