(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

C27H30N2O7 — CID 6238770

About (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 6238770) has the molecular formula C27H30N2O7 and a molecular weight of 494.54 g/mol. Its IUPAC name is (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• PubChem CID: 6238770
• Molecular Formula: C27H30N2O7
• Molecular Weight: 494.54 g/mol
• Exact Mass: 494.21
• IUPAC Name: (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• SMILES: CCOc1cccc(C2/C(=C(\[O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC[NH+]2CCOCC2)c1
• InChI: InChI=1S/C27H30N2O7/c1-2-34-20-5-3-4-18(16-20)24-23(25(30)19-6-7-21-22(17-19)36-15-14-35-21)26(31)27(32)29(24)9-8-28-10-12-33-13-11-28/h3-7,16-17,24,30H,2,8-15H2,1H3/b25-23+
• InChIKey: OLWOJMKZZIIHML-WJTDDFOZSA-N
• XLogP: -0.00
• TPSA: 101.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.54
LogP ≤ 5	-0.00
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 (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The IUPAC name of (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 6238770) is (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

What is the SMILES notation for (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The canonical SMILES for (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is CCOc1cccc(C2/C(=C(\[O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC[NH+]2CCOCC2)c1.

What is the InChIKey of (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The InChIKey is OLWOJMKZZIIHML-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H30N2O7/c1-2-34-20-5-3-4-18(16-20)24-23(25(30)19-6-7-21-22(17-19)36-15-14-35-21)26(31)27(32)29(24)9-8-28-10-12-33-13-11-28/h3-7,16-17,24,30H,2,8-15H2,1H3/b25-23+.

What are the key properties of (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 494.54 g/mol, XLogP of -0.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 6238770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).