3-(3,4-dimethoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione

C30H29NO9 — CID 72737042

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

3-(3,4-dimethoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione (PubChem CID 72737042) has the molecular formula C30H29NO9 and a molecular weight of 547.56 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-(3,4-dimethoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
• PubChem CID: 72737042
• Molecular Formula: C30H29NO9
• Molecular Weight: 547.56 g/mol
• Exact Mass: 547.18
• IUPAC Name: 3-(3,4-dimethoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
• SMILES: COc1ccc(C(=O)CN2C(=O)C(c3ccc(OC)c(OC)c3)=C(c3cc(OC)c(OC)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C30H29NO9/c1-35-20-10-7-17(8-11-20)21(32)16-31-29(33)26(18-9-12-22(36-2)23(13-18)37-3)27(30(31)34)19-14-24(38-4)28(40-6)25(15-19)39-5/h7-15H,16H2,1-6H3
• InChIKey: MNODYHYKPZBIIU-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 109.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.56
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(4-methoxyphenyl)-2-oxoethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?

The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione (CID 72737042) is 3-(3,4-dimethoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione.

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

The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione is COc1ccc(C(=O)CN2C(=O)C(c3ccc(OC)c(OC)c3)=C(c3cc(OC)c(OC)c(OC)c3)C2=O)cc1.

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

The InChIKey is MNODYHYKPZBIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO9/c1-35-20-10-7-17(8-11-20)21(32)16-31-29(33)26(18-9-12-22(36-2)23(13-18)37-3)27(30(31)34)19-14-24(38-4)28(40-6)25(15-19)39-5/h7-15H,16H2,1-6H3.

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

3-(3,4-dimethoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 547.56 g/mol, XLogP of 3.90, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dimethoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 72737042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).