[4-[(3Z)-1-(4-cyanophenyl)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C28H20N2O7 — CID 108687864

About [4-[(3Z)-1-(4-cyanophenyl)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[4-[(3Z)-1-(4-cyanophenyl)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108687864) has the molecular formula C28H20N2O7 and a molecular weight of 496.48 g/mol. Its IUPAC name is [4-[(3Z)-1-(4-cyanophenyl)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(3Z)-1-(4-cyanophenyl)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• PubChem CID: 108687864
• Molecular Formula: C28H20N2O7
• Molecular Weight: 496.48 g/mol
• Exact Mass: 496.13
• IUPAC Name: [4-[(3Z)-1-(4-cyanophenyl)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(C2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C28H20N2O7/c1-16(31)37-21-9-4-18(5-10-21)25-24(26(32)19-6-11-22-23(14-19)36-13-12-35-22)27(33)28(34)30(25)20-7-2-17(15-29)3-8-20/h2-11,14,25,32H,12-13H2,1H3/b26-24-
• InChIKey: RTAONJWPPNUVAX-LCUIJRPUSA-N
• XLogP: 3.88
• TPSA: 126.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.48
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-1-(4-cyanophenyl)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

The IUPAC name of [4-[(3Z)-1-(4-cyanophenyl)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108687864) is [4-[(3Z)-1-(4-cyanophenyl)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

What is the SMILES notation for [4-[(3Z)-1-(4-cyanophenyl)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

The canonical SMILES for [4-[(3Z)-1-(4-cyanophenyl)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CC(=O)Oc1ccc(C2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2ccc(C#N)cc2)cc1.

What is the InChIKey of [4-[(3Z)-1-(4-cyanophenyl)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

The InChIKey is RTAONJWPPNUVAX-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H20N2O7/c1-16(31)37-21-9-4-18(5-10-21)25-24(26(32)19-6-11-22-23(14-19)36-13-12-35-22)27(33)28(34)30(25)20-7-2-17(15-29)3-8-20/h2-11,14,25,32H,12-13H2,1H3/b26-24-.

What are the key properties of [4-[(3Z)-1-(4-cyanophenyl)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

[4-[(3Z)-1-(4-cyanophenyl)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 496.48 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3Z)-1-(4-cyanophenyl)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108687864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).