2-[(7S)-7-[(E,1R)-1,3-diphenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-ylidene]propanedinitrile

C26H24N2O2 — CID 155936756

IUPAC2-[(7S)-7-[(E,1R)-1,3-diphenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1CCC2(C[C@H]1[C@@H](/C=C/c1ccccc1)c1ccccc1)OCCO2
InChIInChI=1S/C26H24N2O2/c27-18-22(19-28)24-13-14-26(29-15-16-30-26)17-25(24)23(21-9-5-2-6-10-21)12-11-20-7-3-1-4-8-20/h1-12,23,25H,13-17H2/b12-11+/t23-,25-/m0/s1
InChIKeyZGNIWMHLQXUGBD-WAMBHMGKSA-N
MW396.49 g/mol
LogP5.37
Rot. Bonds4

About 2-[(7S)-7-[(E,1R)-1,3-diphenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-ylidene]propanedinitrile

2-[(7S)-7-[(E,1R)-1,3-diphenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-ylidene]propanedinitrile (PubChem CID 155936756) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[(7S)-7-[(E,1R)-1,3-diphenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(7S)-7-[(E,1R)-1,3-diphenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-ylidene]propanedinitrile
PubChem CID155936756
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name2-[(7S)-7-[(E,1R)-1,3-diphenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1CCC2(C[C@H]1[C@@H](/C=C/c1ccccc1)c1ccccc1)OCCO2
InChIInChI=1S/C26H24N2O2/c27-18-22(19-28)24-13-14-26(29-15-16-30-26)17-25(24)23(21-9-5-2-6-10-21)12-11-20-7-3-1-4-8-20/h1-12,23,25H,13-17H2/b12-11+/t23-,25-/m0/s1
InChIKeyZGNIWMHLQXUGBD-WAMBHMGKSA-N
XLogP5.37
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-7-[(E,1R)-1,3-diphenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-ylidene]propanedinitrile?
The IUPAC name of 2-[(7S)-7-[(E,1R)-1,3-diphenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-ylidene]propanedinitrile (CID 155936756) is 2-[(7S)-7-[(E,1R)-1,3-diphenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(7S)-7-[(E,1R)-1,3-diphenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-ylidene]propanedinitrile?
The canonical SMILES for 2-[(7S)-7-[(E,1R)-1,3-diphenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-ylidene]propanedinitrile is N#CC(C#N)=C1CCC2(C[C@H]1[C@@H](/C=C/c1ccccc1)c1ccccc1)OCCO2.
What is the InChIKey of 2-[(7S)-7-[(E,1R)-1,3-diphenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-ylidene]propanedinitrile?
The InChIKey is ZGNIWMHLQXUGBD-WAMBHMGKSA-N. The full InChI is InChI=1S/C26H24N2O2/c27-18-22(19-28)24-13-14-26(29-15-16-30-26)17-25(24)23(21-9-5-2-6-10-21)12-11-20-7-3-1-4-8-20/h1-12,23,25H,13-17H2/b12-11+/t23-,25-/m0/s1.
What are the key properties of 2-[(7S)-7-[(E,1R)-1,3-diphenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-ylidene]propanedinitrile?
2-[(7S)-7-[(E,1R)-1,3-diphenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-ylidene]propanedinitrile has a molecular weight of 396.49 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-7-[(E,1R)-1,3-diphenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-ylidene]propanedinitrile is sourced from PubChem (CID 155936756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).