2,6-diethoxy-1,7-dipyridin-4-ylhepta-1,6-dien-4-one

C21H24N2O3 — CID 70470901

IUPAC2,6-diethoxy-1,7-dipyridin-4-ylhepta-1,6-dien-4-one
SMILESCCOC(=Cc1ccncc1)CC(=O)CC(=Cc1ccncc1)OCC
InChIInChI=1S/C21H24N2O3/c1-3-25-20(13-17-5-9-22-10-6-17)15-19(24)16-21(26-4-2)14-18-7-11-23-12-8-18/h5-14H,3-4,15-16H2,1-2H3
InChIKeyXZRICZFDMNIWPQ-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.28
Rot. Bonds10

About 2,6-diethoxy-1,7-dipyridin-4-ylhepta-1,6-dien-4-one

2,6-diethoxy-1,7-dipyridin-4-ylhepta-1,6-dien-4-one (PubChem CID 70470901) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2,6-diethoxy-1,7-dipyridin-4-ylhepta-1,6-dien-4-one.

Molecular Properties

Compound Name2,6-diethoxy-1,7-dipyridin-4-ylhepta-1,6-dien-4-one
PubChem CID70470901
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2,6-diethoxy-1,7-dipyridin-4-ylhepta-1,6-dien-4-one
SMILESCCOC(=Cc1ccncc1)CC(=O)CC(=Cc1ccncc1)OCC
InChIInChI=1S/C21H24N2O3/c1-3-25-20(13-17-5-9-22-10-6-17)15-19(24)16-21(26-4-2)14-18-7-11-23-12-8-18/h5-14H,3-4,15-16H2,1-2H3
InChIKeyXZRICZFDMNIWPQ-UHFFFAOYSA-N
XLogP4.28
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-diethoxy-1,7-dipyridin-4-ylhepta-1,6-dien-4-one?
The IUPAC name of 2,6-diethoxy-1,7-dipyridin-4-ylhepta-1,6-dien-4-one (CID 70470901) is 2,6-diethoxy-1,7-dipyridin-4-ylhepta-1,6-dien-4-one.
What is the SMILES notation for 2,6-diethoxy-1,7-dipyridin-4-ylhepta-1,6-dien-4-one?
The canonical SMILES for 2,6-diethoxy-1,7-dipyridin-4-ylhepta-1,6-dien-4-one is CCOC(=Cc1ccncc1)CC(=O)CC(=Cc1ccncc1)OCC.
What is the InChIKey of 2,6-diethoxy-1,7-dipyridin-4-ylhepta-1,6-dien-4-one?
The InChIKey is XZRICZFDMNIWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-3-25-20(13-17-5-9-22-10-6-17)15-19(24)16-21(26-4-2)14-18-7-11-23-12-8-18/h5-14H,3-4,15-16H2,1-2H3.
What are the key properties of 2,6-diethoxy-1,7-dipyridin-4-ylhepta-1,6-dien-4-one?
2,6-diethoxy-1,7-dipyridin-4-ylhepta-1,6-dien-4-one has a molecular weight of 352.43 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diethoxy-1,7-dipyridin-4-ylhepta-1,6-dien-4-one is sourced from PubChem (CID 70470901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).