ethyl (2R,4S,5R)-4-ethyl-2,5-bis(4-fluorophenyl)-1,3-dioxolane-4-carboxylate

C20H20F2O4 — CID 135067185

IUPACethyl (2R,4S,5R)-4-ethyl-2,5-bis(4-fluorophenyl)-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@@]1(CC)O[C@H](c2ccc(F)cc2)O[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H20F2O4/c1-3-20(19(23)24-4-2)17(13-5-9-15(21)10-6-13)25-18(26-20)14-7-11-16(22)12-8-14/h5-12,17-18H,3-4H2,1-2H3/t17-,18-,20+/m1/s1
InChIKeyJTFURCOUEIEHSK-GGPKGHCWSA-N
MW362.37 g/mol
LogP4.46
Rot. Bonds5

About ethyl (2R,4S,5R)-4-ethyl-2,5-bis(4-fluorophenyl)-1,3-dioxolane-4-carboxylate

ethyl (2R,4S,5R)-4-ethyl-2,5-bis(4-fluorophenyl)-1,3-dioxolane-4-carboxylate (PubChem CID 135067185) has the molecular formula C20H20F2O4 and a molecular weight of 362.37 g/mol. Its IUPAC name is ethyl (2R,4S,5R)-4-ethyl-2,5-bis(4-fluorophenyl)-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S,5R)-4-ethyl-2,5-bis(4-fluorophenyl)-1,3-dioxolane-4-carboxylate
PubChem CID135067185
Molecular FormulaC20H20F2O4
Molecular Weight362.37 g/mol
Exact Mass362.13
IUPAC Nameethyl (2R,4S,5R)-4-ethyl-2,5-bis(4-fluorophenyl)-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@@]1(CC)O[C@H](c2ccc(F)cc2)O[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H20F2O4/c1-3-20(19(23)24-4-2)17(13-5-9-15(21)10-6-13)25-18(26-20)14-7-11-16(22)12-8-14/h5-12,17-18H,3-4H2,1-2H3/t17-,18-,20+/m1/s1
InChIKeyJTFURCOUEIEHSK-GGPKGHCWSA-N
XLogP4.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2R,4S,5R)-4-ethyl-2,5-bis(4-fluorophenyl)-1,3-dioxolane-4-carboxylate with MolForge

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Related Compounds

Ethyl 3,3-diphenyloxirane-2-carboxylate
CID 226164
Diethyl 2-phenyl-1,3-dioxolane-4,5-dicarboxylate
CID 496418
2-Butoxyethyl 3-methyl-3-phenyloxirane-2-carboxylate
CID 304174
6,6-Dimethyl-1-phenyl-2,5,7-trioxaspiro[2.5]octane-4,8-dione
CID 14940974
Hexyl 2-methyl-3-phenyloxirane-2-carboxylate
CID 304182
(+)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic Anhydride
CID 14984591
(5R,7S,9R)-7,9-bis[3-(trifluoromethyl)phenyl]-1,8,10-trioxaspiro[4.5]decan-2-one
CID 118708812
5-[3-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]phenyl]pentanoic acid
CID 155556469
5-[3-[(1R,4S,5S,6E,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadeca-6,10-dien-4-yl]phenyl]pentanoic acid
CID 171353752
Methyl 3,3-diphenyloxirane-2-carboxylate
CID 10587027
Tert-butyl 3-(2-fluorophenyl)oxirane-2-carboxylate
CID 17817327
Methyl 2-[(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate
CID 56955221

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S,5R)-4-ethyl-2,5-bis(4-fluorophenyl)-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl (2R,4S,5R)-4-ethyl-2,5-bis(4-fluorophenyl)-1,3-dioxolane-4-carboxylate (CID 135067185) is ethyl (2R,4S,5R)-4-ethyl-2,5-bis(4-fluorophenyl)-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl (2R,4S,5R)-4-ethyl-2,5-bis(4-fluorophenyl)-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl (2R,4S,5R)-4-ethyl-2,5-bis(4-fluorophenyl)-1,3-dioxolane-4-carboxylate is CCOC(=O)[C@@]1(CC)O[C@H](c2ccc(F)cc2)O[C@@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (2R,4S,5R)-4-ethyl-2,5-bis(4-fluorophenyl)-1,3-dioxolane-4-carboxylate?
The InChIKey is JTFURCOUEIEHSK-GGPKGHCWSA-N. The full InChI is InChI=1S/C20H20F2O4/c1-3-20(19(23)24-4-2)17(13-5-9-15(21)10-6-13)25-18(26-20)14-7-11-16(22)12-8-14/h5-12,17-18H,3-4H2,1-2H3/t17-,18-,20+/m1/s1.
What are the key properties of ethyl (2R,4S,5R)-4-ethyl-2,5-bis(4-fluorophenyl)-1,3-dioxolane-4-carboxylate?
ethyl (2R,4S,5R)-4-ethyl-2,5-bis(4-fluorophenyl)-1,3-dioxolane-4-carboxylate has a molecular weight of 362.37 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S,5R)-4-ethyl-2,5-bis(4-fluorophenyl)-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 135067185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).