1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enoyl]-2,3-dihydropyridin-6-one

C18H19NO5 — CID 138670121

About 1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enoyl]-2,3-dihydropyridin-6-one

1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enoyl]-2,3-dihydropyridin-6-one (PubChem CID 138670121) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enoyl]-2,3-dihydropyridin-6-one.

Molecular Properties

• Compound Name: 1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enoyl]-2,3-dihydropyridin-6-one
• PubChem CID: 138670121
• Molecular Formula: C18H19NO5
• Molecular Weight: 329.35 g/mol
• Exact Mass: 329.13
• IUPAC Name: 1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enoyl]-2,3-dihydropyridin-6-one
• SMILES: COc1cc(/C=C(\C)C(=O)N2CCC=CC2=O)cc2c1OCCO2
• InChI: InChI=1S/C18H19NO5/c1-12(18(21)19-6-4-3-5-16(19)20)9-13-10-14(22-2)17-15(11-13)23-7-8-24-17/h3,5,9-11H,4,6-8H2,1-2H3/b12-9+
• InChIKey: OLVHFHLFNVNQQP-FMIVXFBMSA-N
• XLogP: 2.18
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.35
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enoyl]-2,3-dihydropyridin-6-one?

The IUPAC name of 1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enoyl]-2,3-dihydropyridin-6-one (CID 138670121) is 1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enoyl]-2,3-dihydropyridin-6-one.

What is the SMILES notation for 1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enoyl]-2,3-dihydropyridin-6-one?

The canonical SMILES for 1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enoyl]-2,3-dihydropyridin-6-one is COc1cc(/C=C(\C)C(=O)N2CCC=CC2=O)cc2c1OCCO2.

What is the InChIKey of 1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enoyl]-2,3-dihydropyridin-6-one?

The InChIKey is OLVHFHLFNVNQQP-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H19NO5/c1-12(18(21)19-6-4-3-5-16(19)20)9-13-10-14(22-2)17-15(11-13)23-7-8-24-17/h3,5,9-11H,4,6-8H2,1-2H3/b12-9+.

What are the key properties of 1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enoyl]-2,3-dihydropyridin-6-one?

1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enoyl]-2,3-dihydropyridin-6-one has a molecular weight of 329.35 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enoyl]-2,3-dihydropyridin-6-one is sourced from PubChem (CID 138670121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).