(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-N-pyridin-2-ylprop-2-enamide

C24H28N2O2 — CID 44591456

IUPAC(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-N-pyridin-2-ylprop-2-enamide
SMILESCC(C)=CCC/C(C)=C/COc1ccc(/C=C/C(=O)Nc2ccccn2)cc1
InChIInChI=1S/C24H28N2O2/c1-19(2)7-6-8-20(3)16-18-28-22-13-10-21(11-14-22)12-15-24(27)26-23-9-4-5-17-25-23/h4-5,7,9-17H,6,8,18H2,1-3H3,(H,25,26,27)/b15-12+,20-16+
InChIKeyAEIKATQGFNJLLF-PXQGNLLHSA-N
MW376.50 g/mol
LogP5.80
Rot. Bonds9

About (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-N-pyridin-2-ylprop-2-enamide

(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-N-pyridin-2-ylprop-2-enamide (PubChem CID 44591456) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-N-pyridin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-N-pyridin-2-ylprop-2-enamide
PubChem CID44591456
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-N-pyridin-2-ylprop-2-enamide
SMILESCC(C)=CCC/C(C)=C/COc1ccc(/C=C/C(=O)Nc2ccccn2)cc1
InChIInChI=1S/C24H28N2O2/c1-19(2)7-6-8-20(3)16-18-28-22-13-10-21(11-14-22)12-15-24(27)26-23-9-4-5-17-25-23/h4-5,7,9-17H,6,8,18H2,1-3H3,(H,25,26,27)/b15-12+,20-16+
InChIKeyAEIKATQGFNJLLF-PXQGNLLHSA-N
XLogP5.80
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-N-pyridin-2-ylprop-2-enamide?
The IUPAC name of (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-N-pyridin-2-ylprop-2-enamide (CID 44591456) is (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-N-pyridin-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-N-pyridin-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-N-pyridin-2-ylprop-2-enamide is CC(C)=CCC/C(C)=C/COc1ccc(/C=C/C(=O)Nc2ccccn2)cc1.
What is the InChIKey of (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-N-pyridin-2-ylprop-2-enamide?
The InChIKey is AEIKATQGFNJLLF-PXQGNLLHSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-19(2)7-6-8-20(3)16-18-28-22-13-10-21(11-14-22)12-15-24(27)26-23-9-4-5-17-25-23/h4-5,7,9-17H,6,8,18H2,1-3H3,(H,25,26,27)/b15-12+,20-16+.
What are the key properties of (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-N-pyridin-2-ylprop-2-enamide?
(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-N-pyridin-2-ylprop-2-enamide has a molecular weight of 376.50 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-N-pyridin-2-ylprop-2-enamide is sourced from PubChem (CID 44591456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).