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

C28H32N2O6 — CID 110277408

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

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (PubChem CID 110277408) has the molecular formula C28H32N2O6 and a molecular weight of 492.57 g/mol. Its IUPAC name is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)-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-(4-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 110277408
• Molecular Formula: C28H32N2O6
• Molecular Weight: 492.57 g/mol
• Exact Mass: 492.23
• IUPAC Name: (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
• SMILES: CC(C)Oc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCCC2)cc1
• InChI: InChI=1S/C28H32N2O6/c1-18(2)36-21-8-5-19(6-9-21)25-24(26(31)20-7-10-22-23(17-20)35-16-15-34-22)27(32)28(33)30(25)14-13-29-11-3-4-12-29/h5-10,17-18,25,31H,3-4,11-16H2,1-2H3/b26-24+
• InChIKey: UQSFQIOLRSLMQZ-SHHOIMCASA-N
• XLogP: 3.76
• TPSA: 88.54 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	492.57
LogP ≤ 5	3.76
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 (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)-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-(4-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (CID 110277408) is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)-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-(4-propan-2-yloxyphenyl)-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-(4-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is CC(C)Oc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCCC2)cc1.

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

The InChIKey is UQSFQIOLRSLMQZ-SHHOIMCASA-N. The full InChI is InChI=1S/C28H32N2O6/c1-18(2)36-21-8-5-19(6-9-21)25-24(26(31)20-7-10-22-23(17-20)35-16-15-34-22)27(32)28(33)30(25)14-13-29-11-3-4-12-29/h5-10,17-18,25,31H,3-4,11-16H2,1-2H3/b26-24+.

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

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 492.57 g/mol, XLogP of 3.76, 7 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-(4-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 110277408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).