2-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione

C33H22Cl2N2O9 — CID 3110707

About 2-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione

2-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione (PubChem CID 3110707) has the molecular formula C33H22Cl2N2O9 and a molecular weight of 661.45 g/mol. Its IUPAC name is 2-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
• PubChem CID: 3110707
• Molecular Formula: C33H22Cl2N2O9
• Molecular Weight: 661.45 g/mol
• Exact Mass: 660.07
• IUPAC Name: 2-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
• SMILES: COc1cc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4cc(OC)c(Cl)cc4OC)C5=O)cc3C2=O)c(OC)cc1Cl
• InChI: InChI=1S/C33H22Cl2N2O9/c1-43-25-13-23(27(45-3)11-21(25)34)36-30(39)17-7-5-15(9-19(17)32(36)41)29(38)16-6-8-18-20(10-16)33(42)37(31(18)40)24-14-26(44-2)22(35)12-28(24)46-4/h5-14H,1-4H3
• InChIKey: PUHXNRLSMDFLOZ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 128.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.45
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?

The IUPAC name of 2-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione (CID 3110707) is 2-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione.

What is the SMILES notation for 2-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?

The canonical SMILES for 2-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione is COc1cc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4cc(OC)c(Cl)cc4OC)C5=O)cc3C2=O)c(OC)cc1Cl.

What is the InChIKey of 2-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?

The InChIKey is PUHXNRLSMDFLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22Cl2N2O9/c1-43-25-13-23(27(45-3)11-21(25)34)36-30(39)17-7-5-15(9-19(17)32(36)41)29(38)16-6-8-18-20(10-16)33(42)37(31(18)40)24-14-26(44-2)22(35)12-28(24)46-4/h5-14H,1-4H3.

What are the key properties of 2-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?

2-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione has a molecular weight of 661.45 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 3110707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).