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

C28H29N3O6 — CID 5023927

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

2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate (PubChem CID 5023927) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate
• PubChem CID: 5023927
• Molecular Formula: C28H29N3O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.21
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate
• SMILES: CCCOc1cccc(C2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)c1
• InChI: InChI=1S/C28H29N3O6/c1-2-13-35-21-6-3-5-19(16-21)25-24(26(32)20-7-8-22-23(17-20)37-15-14-36-22)27(33)28(34)31(25)11-4-10-30-12-9-29-18-30/h3,5-9,12,16-18,25H,2,4,10-11,13-15H2,1H3,(H,32,33)
• InChIKey: RUAGWDVRZORZKH-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 107.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate (CID 5023927) is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-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-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate is CCCOc1cccc(C2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)c1.

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

The InChIKey is RUAGWDVRZORZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-2-13-35-21-6-3-5-19(16-21)25-24(26(32)20-7-8-22-23(17-20)37-15-14-36-22)27(33)28(34)31(25)11-4-10-30-12-9-29-18-30/h3,5-9,12,16-18,25H,2,4,10-11,13-15H2,1H3,(H,32,33).

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

2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate has a molecular weight of 503.56 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 5023927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).