2-(4,4-dimethoxy-3-phenylbutan-2-ylidene)propanedinitrile

C15H16N2O2 — CID 54061436

IUPAC2-(4,4-dimethoxy-3-phenylbutan-2-ylidene)propanedinitrile
SMILESCOC(OC)C(C(C)=C(C#N)C#N)c1ccccc1
InChIInChI=1S/C15H16N2O2/c1-11(13(9-16)10-17)14(15(18-2)19-3)12-7-5-4-6-8-12/h4-8,14-15H,1-3H3
InChIKeyLZZPPGXYLSNZMV-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.75
Rot. Bonds5

About 2-(4,4-dimethoxy-3-phenylbutan-2-ylidene)propanedinitrile

2-(4,4-dimethoxy-3-phenylbutan-2-ylidene)propanedinitrile (PubChem CID 54061436) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-(4,4-dimethoxy-3-phenylbutan-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(4,4-dimethoxy-3-phenylbutan-2-ylidene)propanedinitrile
PubChem CID54061436
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name2-(4,4-dimethoxy-3-phenylbutan-2-ylidene)propanedinitrile
SMILESCOC(OC)C(C(C)=C(C#N)C#N)c1ccccc1
InChIInChI=1S/C15H16N2O2/c1-11(13(9-16)10-17)14(15(18-2)19-3)12-7-5-4-6-8-12/h4-8,14-15H,1-3H3
InChIKeyLZZPPGXYLSNZMV-UHFFFAOYSA-N
XLogP2.75
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethoxy-3-phenylbutan-2-ylidene)propanedinitrile?
The IUPAC name of 2-(4,4-dimethoxy-3-phenylbutan-2-ylidene)propanedinitrile (CID 54061436) is 2-(4,4-dimethoxy-3-phenylbutan-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(4,4-dimethoxy-3-phenylbutan-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(4,4-dimethoxy-3-phenylbutan-2-ylidene)propanedinitrile is COC(OC)C(C(C)=C(C#N)C#N)c1ccccc1.
What is the InChIKey of 2-(4,4-dimethoxy-3-phenylbutan-2-ylidene)propanedinitrile?
The InChIKey is LZZPPGXYLSNZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-11(13(9-16)10-17)14(15(18-2)19-3)12-7-5-4-6-8-12/h4-8,14-15H,1-3H3.
What are the key properties of 2-(4,4-dimethoxy-3-phenylbutan-2-ylidene)propanedinitrile?
2-(4,4-dimethoxy-3-phenylbutan-2-ylidene)propanedinitrile has a molecular weight of 256.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethoxy-3-phenylbutan-2-ylidene)propanedinitrile is sourced from PubChem (CID 54061436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).