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

C30H30N2O6 — CID 108709785

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

(4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108709785) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is (4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108709785
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: (4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2cccc(OC)c2)cc1
• InChI: InChI=1S/C30H30N2O6/c1-4-31(5-2)21-12-9-19(10-13-21)27-26(28(33)20-11-14-24-25(17-20)38-16-15-37-24)29(34)30(35)32(27)22-7-6-8-23(18-22)36-3/h6-14,17-18,27,33H,4-5,15-16H2,1-3H3/b28-26-
• InChIKey: YYNAVUQXWRRQTQ-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)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108709785) is (4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2cccc(OC)c2)cc1.

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

The InChIKey is YYNAVUQXWRRQTQ-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-4-31(5-2)21-12-9-19(10-13-21)27-26(28(33)20-11-14-24-25(17-20)38-16-15-37-24)29(34)30(35)32(27)22-7-6-8-23(18-22)36-3/h6-14,17-18,27,33H,4-5,15-16H2,1-3H3/b28-26-.

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

(4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)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)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108709785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).