2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate

C29H34N2O7 — CID 3315287

About 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate

2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate (PubChem CID 3315287) has the molecular formula C29H34N2O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate
• PubChem CID: 3315287
• Molecular Formula: C29H34N2O7
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.24
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate
• SMILES: CCCOc1cccc(C2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCC[NH+]2CCOCC2)c1
• InChI: InChI=1S/C29H34N2O7/c1-2-13-36-22-6-3-5-20(18-22)26-25(27(32)21-7-8-23-24(19-21)38-17-16-37-23)28(33)29(34)31(26)10-4-9-30-11-14-35-15-12-30/h3,5-8,18-19,26,32H,2,4,9-17H2,1H3
• InChIKey: QBDXIVUUHTXYBQ-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 101.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate (CID 3315287) is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate is CCCOc1cccc(C2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCC[NH+]2CCOCC2)c1.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate?

The InChIKey is QBDXIVUUHTXYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O7/c1-2-13-36-22-6-3-5-20(18-22)26-25(27(32)21-7-8-23-24(19-21)38-17-16-37-23)28(33)29(34)31(26)10-4-9-30-11-14-35-15-12-30/h3,5-8,18-19,26,32H,2,4,9-17H2,1H3.

What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate?

2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate has a molecular weight of 522.60 g/mol, XLogP of 0.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 3315287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).