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

C31H38N2O7 — CID 6230079

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

(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-pentoxyphenyl)pyrrolidin-3-ylidene]methanolate (PubChem CID 6230079) has the molecular formula C31H38N2O7 and a molecular weight of 550.65 g/mol. Its IUPAC name is (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-pentoxyphenyl)pyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-pentoxyphenyl)pyrrolidin-3-ylidene]methanolate
• PubChem CID: 6230079
• Molecular Formula: C31H38N2O7
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.27
• IUPAC Name: (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-pentoxyphenyl)pyrrolidin-3-ylidene]methanolate
• SMILES: CCCCCOc1cccc(C2/C(=C(\[O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCC[NH+]2CCOCC2)c1
• InChI: InChI=1S/C31H38N2O7/c1-2-3-4-15-38-24-8-5-7-22(20-24)28-27(29(34)23-9-10-25-26(21-23)40-19-18-39-25)30(35)31(36)33(28)12-6-11-32-13-16-37-17-14-32/h5,7-10,20-21,28,34H,2-4,6,11-19H2,1H3/b29-27+
• InChIKey: DWIHRXBXHQAOKN-ORIPQNMZSA-N
• XLogP: 1.56
• TPSA: 101.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	1.56
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': 'Aliphatic_long_chain', '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-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-pentoxyphenyl)pyrrolidin-3-ylidene]methanolate?

The IUPAC name of (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-pentoxyphenyl)pyrrolidin-3-ylidene]methanolate (CID 6230079) is (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-pentoxyphenyl)pyrrolidin-3-ylidene]methanolate.

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

The canonical SMILES for (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-pentoxyphenyl)pyrrolidin-3-ylidene]methanolate is CCCCCOc1cccc(C2/C(=C(\[O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCC[NH+]2CCOCC2)c1.

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

The InChIKey is DWIHRXBXHQAOKN-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H38N2O7/c1-2-3-4-15-38-24-8-5-7-22(20-24)28-27(29(34)23-9-10-25-26(21-23)40-19-18-39-25)30(35)31(36)33(28)12-6-11-32-13-16-37-17-14-32/h5,7-10,20-21,28,34H,2-4,6,11-19H2,1H3/b29-27+.

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

(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-pentoxyphenyl)pyrrolidin-3-ylidene]methanolate has a molecular weight of 550.65 g/mol, XLogP of 1.56, 11 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-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-pentoxyphenyl)pyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 6230079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).