diethyl (4R,5R)-2-ethyl-2-(3-fluoro-4-phenylphenyl)-1,3-dioxolane-4,5-dicarboxylate

C23H25FO6 — CID 175751410

IUPACdiethyl (4R,5R)-2-ethyl-2-(3-fluoro-4-phenylphenyl)-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(CC)(c2ccc(-c3ccccc3)c(F)c2)O[C@H]1C(=O)OCC
InChIInChI=1S/C23H25FO6/c1-4-23(16-12-13-17(18(24)14-16)15-10-8-7-9-11-15)29-19(21(25)27-5-2)20(30-23)22(26)28-6-3/h7-14,19-20H,4-6H2,1-3H3/t19-,20-/m1/s1
InChIKeyDXSGSLHVTUFELE-WOJBJXKFSA-N
MW416.45 g/mol
LogP3.97
Rot. Bonds7

About diethyl (4R,5R)-2-ethyl-2-(3-fluoro-4-phenylphenyl)-1,3-dioxolane-4,5-dicarboxylate

diethyl (4R,5R)-2-ethyl-2-(3-fluoro-4-phenylphenyl)-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 175751410) has the molecular formula C23H25FO6 and a molecular weight of 416.45 g/mol. Its IUPAC name is diethyl (4R,5R)-2-ethyl-2-(3-fluoro-4-phenylphenyl)-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R,5R)-2-ethyl-2-(3-fluoro-4-phenylphenyl)-1,3-dioxolane-4,5-dicarboxylate
PubChem CID175751410
Molecular FormulaC23H25FO6
Molecular Weight416.45 g/mol
Exact Mass416.16
IUPAC Namediethyl (4R,5R)-2-ethyl-2-(3-fluoro-4-phenylphenyl)-1,3-dioxolane-4,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(CC)(c2ccc(-c3ccccc3)c(F)c2)O[C@H]1C(=O)OCC
InChIInChI=1S/C23H25FO6/c1-4-23(16-12-13-17(18(24)14-16)15-10-8-7-9-11-15)29-19(21(25)27-5-2)20(30-23)22(26)28-6-3/h7-14,19-20H,4-6H2,1-3H3/t19-,20-/m1/s1
InChIKeyDXSGSLHVTUFELE-WOJBJXKFSA-N
XLogP3.97
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl (4R,5R)-2-ethyl-2-(3-fluoro-4-phenylphenyl)-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of diethyl (4R,5R)-2-ethyl-2-(3-fluoro-4-phenylphenyl)-1,3-dioxolane-4,5-dicarboxylate (CID 175751410) is diethyl (4R,5R)-2-ethyl-2-(3-fluoro-4-phenylphenyl)-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for diethyl (4R,5R)-2-ethyl-2-(3-fluoro-4-phenylphenyl)-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for diethyl (4R,5R)-2-ethyl-2-(3-fluoro-4-phenylphenyl)-1,3-dioxolane-4,5-dicarboxylate is CCOC(=O)[C@@H]1OC(CC)(c2ccc(-c3ccccc3)c(F)c2)O[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (4R,5R)-2-ethyl-2-(3-fluoro-4-phenylphenyl)-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is DXSGSLHVTUFELE-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H25FO6/c1-4-23(16-12-13-17(18(24)14-16)15-10-8-7-9-11-15)29-19(21(25)27-5-2)20(30-23)22(26)28-6-3/h7-14,19-20H,4-6H2,1-3H3/t19-,20-/m1/s1.
What are the key properties of diethyl (4R,5R)-2-ethyl-2-(3-fluoro-4-phenylphenyl)-1,3-dioxolane-4,5-dicarboxylate?
diethyl (4R,5R)-2-ethyl-2-(3-fluoro-4-phenylphenyl)-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 416.45 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R,5R)-2-ethyl-2-(3-fluoro-4-phenylphenyl)-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 175751410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).