(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione

C28H30N2O6 — CID 110277404

About (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (PubChem CID 110277404) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 110277404
• Molecular Formula: C28H30N2O6
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.21
• IUPAC Name: (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCCC2)c1
• InChI: InChI=1S/C28H30N2O6/c1-2-14-34-21-7-5-6-19(17-21)25-24(26(31)20-8-9-22-23(18-20)36-16-15-35-22)27(32)28(33)30(25)13-12-29-10-3-4-11-29/h2,5-9,17-18,25,31H,1,3-4,10-16H2/b26-24+
• InChIKey: FIHGBFBANZMEDP-SHHOIMCASA-N
• XLogP: 3.54
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	3.54
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (CID 110277404) is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is C=CCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCCC2)c1.

What is the InChIKey of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?

The InChIKey is FIHGBFBANZMEDP-SHHOIMCASA-N. The full InChI is InChI=1S/C28H30N2O6/c1-2-14-34-21-7-5-6-19(17-21)25-24(26(31)20-8-9-22-23(18-20)36-16-15-35-22)27(32)28(33)30(25)13-12-29-10-3-4-11-29/h2,5-9,17-18,25,31H,1,3-4,10-16H2/b26-24+.

What are the key properties of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 490.56 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 110277404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).