3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]prop-2-enamide

C26H26N2O6 — CID 55745015

About 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]prop-2-enamide

3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]prop-2-enamide (PubChem CID 55745015) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]prop-2-enamide
• PubChem CID: 55745015
• Molecular Formula: C26H26N2O6
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.18
• IUPAC Name: 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]prop-2-enamide
• SMILES: COc1cc(CNC(=O)C=Cc2cc(OC)c3c(c2)OCCO3)ccc1OCc1ccncc1
• InChI: InChI=1S/C26H26N2O6/c1-30-22-15-20(3-5-21(22)34-17-18-7-9-27-10-8-18)16-28-25(29)6-4-19-13-23(31-2)26-24(14-19)32-11-12-33-26/h3-10,13-15H,11-12,16-17H2,1-2H3,(H,28,29)
• InChIKey: IICVZYPFHXZDND-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 88.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.50
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]prop-2-enamide?

The IUPAC name of 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]prop-2-enamide (CID 55745015) is 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]prop-2-enamide.

What is the SMILES notation for 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]prop-2-enamide?

The canonical SMILES for 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]prop-2-enamide is COc1cc(CNC(=O)C=Cc2cc(OC)c3c(c2)OCCO3)ccc1OCc1ccncc1.

What is the InChIKey of 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]prop-2-enamide?

The InChIKey is IICVZYPFHXZDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-30-22-15-20(3-5-21(22)34-17-18-7-9-27-10-8-18)16-28-25(29)6-4-19-13-23(31-2)26-24(14-19)32-11-12-33-26/h3-10,13-15H,11-12,16-17H2,1-2H3,(H,28,29).

What are the key properties of 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]prop-2-enamide?

3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]prop-2-enamide has a molecular weight of 462.50 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 55745015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).