5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C27H30N2O9 — CID 154777285

About 5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 154777285) has the molecular formula C27H30N2O9 and a molecular weight of 526.54 g/mol. Its IUPAC name is 5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 154777285
• Molecular Formula: C27H30N2O9
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.20
• IUPAC Name: 5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2cc(OC)c3c(c2OC)OCO3)c1
• InChI: InChI=1S/C27H30N2O9/c1-33-17-6-4-5-16(13-17)22(30)20-21(18-14-19(34-2)25-26(24(18)35-3)38-15-37-25)29(27(32)23(20)31)8-7-28-9-11-36-12-10-28/h4-6,13-14,21,30H,7-12,15H2,1-3H3
• InChIKey: SICZFUFGMQFNFI-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 116.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 154777285) is 5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is COc1cccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2cc(OC)c3c(c2OC)OCO3)c1.

What is the InChIKey of 5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The InChIKey is SICZFUFGMQFNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O9/c1-33-17-6-4-5-16(13-17)22(30)20-21(18-14-19(34-2)25-26(24(18)35-3)38-15-37-25)29(27(32)23(20)31)8-7-28-9-11-36-12-10-28/h4-6,13-14,21,30H,7-12,15H2,1-3H3.

What are the key properties of 5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 526.54 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 154777285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).