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

C31H30N2O6 — CID 4978243

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

[2-(3-ethoxy-4-prop-2-enoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate (PubChem CID 4978243) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is [2-(3-ethoxy-4-prop-2-enoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate.

Molecular Properties

• Compound Name: [2-(3-ethoxy-4-prop-2-enoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
• PubChem CID: 4978243
• Molecular Formula: C31H30N2O6
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.21
• IUPAC Name: [2-(3-ethoxy-4-prop-2-enoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
• SMILES: C=CCOc1ccc(C2C(=C([O-])c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2ccc[nH+]c2)cc1OCC
• InChI: InChI=1S/C31H30N2O6/c1-4-13-38-25-11-8-21(16-26(25)37-5-2)28-27(29(34)22-9-10-24-23(15-22)14-19(3)39-24)30(35)31(36)33(28)18-20-7-6-12-32-17-20/h4,6-12,15-17,19,28,34H,1,5,13-14,18H2,2-3H3
• InChIKey: CNWYVSXLKIMVDM-UHFFFAOYSA-N
• XLogP: 3.21
• 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	526.59
LogP ≤ 5	3.21
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-(3-ethoxy-4-prop-2-enoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate (CID 4978243) is [2-(3-ethoxy-4-prop-2-enoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate.

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

The canonical SMILES for [2-(3-ethoxy-4-prop-2-enoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate is C=CCOc1ccc(C2C(=C([O-])c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2ccc[nH+]c2)cc1OCC.

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

The InChIKey is CNWYVSXLKIMVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-4-13-38-25-11-8-21(16-26(25)37-5-2)28-27(29(34)22-9-10-24-23(15-22)14-19(3)39-24)30(35)31(36)33(28)18-20-7-6-12-32-17-20/h4,6-12,15-17,19,28,34H,1,5,13-14,18H2,2-3H3.

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

[2-(3-ethoxy-4-prop-2-enoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate has a molecular weight of 526.59 g/mol, XLogP of 3.21, 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-prop-2-enoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate is sourced from PubChem (CID 4978243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).