[2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate

C31H32N2O6 — CID 4977509

About [2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate

[2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate (PubChem CID 4977509) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is [2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate.

Molecular Properties

• Compound Name: [2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
• PubChem CID: 4977509
• Molecular Formula: C31H32N2O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.23
• IUPAC Name: [2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
• SMILES: CCCOc1ccc(C2C(=C([O-])c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2cc[nH+]cc2)cc1OCC
• InChI: InChI=1S/C31H32N2O6/c1-4-14-38-25-9-6-21(17-26(25)37-5-2)28-27(29(34)22-7-8-24-23(16-22)15-19(3)39-24)30(35)31(36)33(28)18-20-10-12-32-13-11-20/h6-13,16-17,19,28,34H,4-5,14-15,18H2,1-3H3
• InChIKey: DYTNIDYBARGFRX-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 102.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-ethoxy-4-propoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?

The IUPAC name of [2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate (CID 4977509) is [2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate.

What is the SMILES notation for [2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?

The canonical SMILES for [2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate is CCCOc1ccc(C2C(=C([O-])c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2cc[nH+]cc2)cc1OCC.

What is the InChIKey of [2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?

The InChIKey is DYTNIDYBARGFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O6/c1-4-14-38-25-9-6-21(17-26(25)37-5-2)28-27(29(34)22-7-8-24-23(16-22)15-19(3)39-24)30(35)31(36)33(28)18-20-10-12-32-13-11-20/h6-13,16-17,19,28,34H,4-5,14-15,18H2,1-3H3.

What are the key properties of [2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?

[2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate has a molecular weight of 528.61 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate is sourced from PubChem (CID 4977509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).