dimethyl (2R,5S)-2,5-dicyano-2,5-diphenylfuran-3,4-dicarboxylate

C22H16N2O5 — CID 7113050

IUPACdimethyl (2R,5S)-2,5-dicyano-2,5-diphenylfuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@](C#N)(c2ccccc2)O[C@]1(C#N)c1ccccc1
InChIInChI=1S/C22H16N2O5/c1-27-19(25)17-18(20(26)28-2)22(14-24,16-11-7-4-8-12-16)29-21(17,13-23)15-9-5-3-6-10-15/h3-12H,1-2H3/t21-,22+
InChIKeyZROWRPTXENACIZ-SZPZYZBQSA-N
MW388.38 g/mol
LogP2.50
Rot. Bonds4

About dimethyl (2R,5S)-2,5-dicyano-2,5-diphenylfuran-3,4-dicarboxylate

dimethyl (2R,5S)-2,5-dicyano-2,5-diphenylfuran-3,4-dicarboxylate (PubChem CID 7113050) has the molecular formula C22H16N2O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is dimethyl (2R,5S)-2,5-dicyano-2,5-diphenylfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,5S)-2,5-dicyano-2,5-diphenylfuran-3,4-dicarboxylate
PubChem CID7113050
Molecular FormulaC22H16N2O5
Molecular Weight388.38 g/mol
Exact Mass388.11
IUPAC Namedimethyl (2R,5S)-2,5-dicyano-2,5-diphenylfuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@](C#N)(c2ccccc2)O[C@]1(C#N)c1ccccc1
InChIInChI=1S/C22H16N2O5/c1-27-19(25)17-18(20(26)28-2)22(14-24,16-11-7-4-8-12-16)29-21(17,13-23)15-9-5-3-6-10-15/h3-12H,1-2H3/t21-,22+
InChIKeyZROWRPTXENACIZ-SZPZYZBQSA-N
XLogP2.50
TPSA109.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,5S)-2,5-dicyano-2,5-diphenylfuran-3,4-dicarboxylate?
The IUPAC name of dimethyl (2R,5S)-2,5-dicyano-2,5-diphenylfuran-3,4-dicarboxylate (CID 7113050) is dimethyl (2R,5S)-2,5-dicyano-2,5-diphenylfuran-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,5S)-2,5-dicyano-2,5-diphenylfuran-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,5S)-2,5-dicyano-2,5-diphenylfuran-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@](C#N)(c2ccccc2)O[C@]1(C#N)c1ccccc1.
What is the InChIKey of dimethyl (2R,5S)-2,5-dicyano-2,5-diphenylfuran-3,4-dicarboxylate?
The InChIKey is ZROWRPTXENACIZ-SZPZYZBQSA-N. The full InChI is InChI=1S/C22H16N2O5/c1-27-19(25)17-18(20(26)28-2)22(14-24,16-11-7-4-8-12-16)29-21(17,13-23)15-9-5-3-6-10-15/h3-12H,1-2H3/t21-,22+.
What are the key properties of dimethyl (2R,5S)-2,5-dicyano-2,5-diphenylfuran-3,4-dicarboxylate?
dimethyl (2R,5S)-2,5-dicyano-2,5-diphenylfuran-3,4-dicarboxylate has a molecular weight of 388.38 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,5S)-2,5-dicyano-2,5-diphenylfuran-3,4-dicarboxylate is sourced from PubChem (CID 7113050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).