3-(3,4-dimethoxyphenyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione

C32H33NO11 — CID 72737044

About 3-(3,4-dimethoxyphenyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione

3-(3,4-dimethoxyphenyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione (PubChem CID 72737044) has the molecular formula C32H33NO11 and a molecular weight of 607.61 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-(3,4-dimethoxyphenyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
• PubChem CID: 72737044
• Molecular Formula: C32H33NO11
• Molecular Weight: 607.61 g/mol
• Exact Mass: 607.21
• IUPAC Name: 3-(3,4-dimethoxyphenyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
• SMILES: COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)N(CC(=O)c3cc(OC)c(OC)c(OC)c3)C2=O)cc1OC
• InChI: InChI=1S/C32H33NO11/c1-37-21-10-9-17(11-22(21)38-2)27-28(19-14-25(41-5)30(44-8)26(15-19)42-6)32(36)33(31(27)35)16-20(34)18-12-23(39-3)29(43-7)24(13-18)40-4/h9-15H,16H2,1-8H3
• InChIKey: UHJCYKLRLIJAGJ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 128.29 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.61
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?

The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione (CID 72737044) is 3-(3,4-dimethoxyphenyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione.

What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?

The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione is COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)N(CC(=O)c3cc(OC)c(OC)c(OC)c3)C2=O)cc1OC.

What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?

The InChIKey is UHJCYKLRLIJAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO11/c1-37-21-10-9-17(11-22(21)38-2)27-28(19-14-25(41-5)30(44-8)26(15-19)42-6)32(36)33(31(27)35)16-20(34)18-12-23(39-3)29(43-7)24(13-18)40-4/h9-15H,16H2,1-8H3.

What are the key properties of 3-(3,4-dimethoxyphenyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?

3-(3,4-dimethoxyphenyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 607.61 g/mol, XLogP of 3.92, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dimethoxyphenyl)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 72737044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).