(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione

C30H30N2O6 — CID 108706627

About (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108706627) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108706627
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccccc1N1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCCO3)C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C30H30N2O6/c1-4-15-36-23-8-6-5-7-22(23)32-27(19-9-12-21(13-10-19)31(2)3)26(29(34)30(32)35)28(33)20-11-14-24-25(18-20)38-17-16-37-24/h5-14,18,27,33H,4,15-17H2,1-3H3/b28-26-
• InChIKey: PDAZMOFAAUHOLJ-SGEDCAFJSA-N
• XLogP: 4.94
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	4.94
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 (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione (CID 108706627) is (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccccc1N1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCCO3)C1c1ccc(N(C)C)cc1.

What is the InChIKey of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is PDAZMOFAAUHOLJ-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-4-15-36-23-8-6-5-7-22(23)32-27(19-9-12-21(13-10-19)31(2)3)26(29(34)30(32)35)28(33)20-11-14-24-25(18-20)38-17-16-37-24/h5-14,18,27,33H,4,15-17H2,1-3H3/b28-26-.

What are the key properties of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione?

(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 514.58 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108706627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).