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

C34H34N2O11 — CID 162102616

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

3-hydroxy-1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one;1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one (PubChem CID 162102616) has the molecular formula C34H34N2O11 and a molecular weight of 646.65 g/mol. Its IUPAC name is 3-hydroxy-1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one;1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one.

Molecular Properties

• Compound Name: 3-hydroxy-1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one;1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one
• PubChem CID: 162102616
• Molecular Formula: C34H34N2O11
• Molecular Weight: 646.65 g/mol
• Exact Mass: 646.22
• IUPAC Name: 3-hydroxy-1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one;1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one
• SMILES: COc1cc(/C=C/C(=O)N2CC(O)C=CC2=O)cc2c1OCCO2.COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc2c1OCCO2
• InChI: InChI=1S/C17H17NO6.C17H17NO5/c1-22-13-8-11(9-14-17(13)24-7-6-23-14)2-4-15(20)18-10-12(19)3-5-16(18)21;1-21-13-10-12(11-14-17(13)23-9-8-22-14)5-6-16(20)18-7-3-2-4-15(18)19/h2-5,8-9,12,19H,6-7,10H2,1H3;2,4-6,10-11H,3,7-9H2,1H3/b4-2+;6-5+
• InChIKey: ZFBWQTSASANPHK-FXQGUCPISA-N
• XLogP: 2.56
• TPSA: 150.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.65
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-hydroxy-1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one;1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one (CID 162102616) is 3-hydroxy-1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one;1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one.

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

The canonical SMILES for 3-hydroxy-1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one;1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one is COc1cc(/C=C/C(=O)N2CC(O)C=CC2=O)cc2c1OCCO2.COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc2c1OCCO2.

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

The InChIKey is ZFBWQTSASANPHK-FXQGUCPISA-N. The full InChI is InChI=1S/C17H17NO6.C17H17NO5/c1-22-13-8-11(9-14-17(13)24-7-6-23-14)2-4-15(20)18-10-12(19)3-5-16(18)21;1-21-13-10-12(11-14-17(13)23-9-8-22-14)5-6-16(20)18-7-3-2-4-15(18)19/h2-5,8-9,12,19H,6-7,10H2,1H3;2,4-6,10-11H,3,7-9H2,1H3/b4-2+;6-5+.

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

3-hydroxy-1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one;1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one has a molecular weight of 646.65 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one;1-[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-2,3-dihydropyridin-6-one is sourced from PubChem (CID 162102616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).