diethyl (1S,5R,6R)-6-benzoyl-6-cyano-5-phenylcyclohex-2-ene-1,2-dicarboxylate

C26H25NO5 — CID 57381733

IUPACdiethyl (1S,5R,6R)-6-benzoyl-6-cyano-5-phenylcyclohex-2-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1=CC[C@H](c2ccccc2)[C@@](C#N)(C(=O)c2ccccc2)[C@@H]1C(=O)OCC
InChIInChI=1S/C26H25NO5/c1-3-31-24(29)20-15-16-21(18-11-7-5-8-12-18)26(17-27,22(20)25(30)32-4-2)23(28)19-13-9-6-10-14-19/h5-15,21-22H,3-4,16H2,1-2H3/t21-,22+,26-/m1/s1
InChIKeyKFXPFTFBOVTKBY-TVZXLZGTSA-N
MW431.49 g/mol
LogP4.24
Rot. Bonds7

About diethyl (1S,5R,6R)-6-benzoyl-6-cyano-5-phenylcyclohex-2-ene-1,2-dicarboxylate

diethyl (1S,5R,6R)-6-benzoyl-6-cyano-5-phenylcyclohex-2-ene-1,2-dicarboxylate (PubChem CID 57381733) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is diethyl (1S,5R,6R)-6-benzoyl-6-cyano-5-phenylcyclohex-2-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,5R,6R)-6-benzoyl-6-cyano-5-phenylcyclohex-2-ene-1,2-dicarboxylate
PubChem CID57381733
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Namediethyl (1S,5R,6R)-6-benzoyl-6-cyano-5-phenylcyclohex-2-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1=CC[C@H](c2ccccc2)[C@@](C#N)(C(=O)c2ccccc2)[C@@H]1C(=O)OCC
InChIInChI=1S/C26H25NO5/c1-3-31-24(29)20-15-16-21(18-11-7-5-8-12-18)26(17-27,22(20)25(30)32-4-2)23(28)19-13-9-6-10-14-19/h5-15,21-22H,3-4,16H2,1-2H3/t21-,22+,26-/m1/s1
InChIKeyKFXPFTFBOVTKBY-TVZXLZGTSA-N
XLogP4.24
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze diethyl (1S,5R,6R)-6-benzoyl-6-cyano-5-phenylcyclohex-2-ene-1,2-dicarboxylate with MolForge

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Related Compounds

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CID 139200619
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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,5R,6R)-6-benzoyl-6-cyano-5-phenylcyclohex-2-ene-1,2-dicarboxylate?
The IUPAC name of diethyl (1S,5R,6R)-6-benzoyl-6-cyano-5-phenylcyclohex-2-ene-1,2-dicarboxylate (CID 57381733) is diethyl (1S,5R,6R)-6-benzoyl-6-cyano-5-phenylcyclohex-2-ene-1,2-dicarboxylate.
What is the SMILES notation for diethyl (1S,5R,6R)-6-benzoyl-6-cyano-5-phenylcyclohex-2-ene-1,2-dicarboxylate?
The canonical SMILES for diethyl (1S,5R,6R)-6-benzoyl-6-cyano-5-phenylcyclohex-2-ene-1,2-dicarboxylate is CCOC(=O)C1=CC[C@H](c2ccccc2)[C@@](C#N)(C(=O)c2ccccc2)[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (1S,5R,6R)-6-benzoyl-6-cyano-5-phenylcyclohex-2-ene-1,2-dicarboxylate?
The InChIKey is KFXPFTFBOVTKBY-TVZXLZGTSA-N. The full InChI is InChI=1S/C26H25NO5/c1-3-31-24(29)20-15-16-21(18-11-7-5-8-12-18)26(17-27,22(20)25(30)32-4-2)23(28)19-13-9-6-10-14-19/h5-15,21-22H,3-4,16H2,1-2H3/t21-,22+,26-/m1/s1.
What are the key properties of diethyl (1S,5R,6R)-6-benzoyl-6-cyano-5-phenylcyclohex-2-ene-1,2-dicarboxylate?
diethyl (1S,5R,6R)-6-benzoyl-6-cyano-5-phenylcyclohex-2-ene-1,2-dicarboxylate has a molecular weight of 431.49 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,5R,6R)-6-benzoyl-6-cyano-5-phenylcyclohex-2-ene-1,2-dicarboxylate is sourced from PubChem (CID 57381733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).