5,6-dichloro-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione

C25H22Cl2N2O4 — CID 2490696

About 5,6-dichloro-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione

5,6-dichloro-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 2490696) has the molecular formula C25H22Cl2N2O4 and a molecular weight of 485.37 g/mol. Its IUPAC name is 5,6-dichloro-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5,6-dichloro-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
• PubChem CID: 2490696
• Molecular Formula: C25H22Cl2N2O4
• Molecular Weight: 485.37 g/mol
• Exact Mass: 484.10
• IUPAC Name: 5,6-dichloro-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
• SMILES: COc1ccc(CCn2c(C)cc(C(=O)CN3C(=O)c4cc(Cl)c(Cl)cc4C3=O)c2C)cc1
• InChI: InChI=1S/C25H22Cl2N2O4/c1-14-10-18(15(2)28(14)9-8-16-4-6-17(33-3)7-5-16)23(30)13-29-24(31)19-11-21(26)22(27)12-20(19)25(29)32/h4-7,10-12H,8-9,13H2,1-3H3
• InChIKey: VGJSYAGGFYUJML-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 68.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.37
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione?

The IUPAC name of 5,6-dichloro-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione (CID 2490696) is 5,6-dichloro-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione.

What is the SMILES notation for 5,6-dichloro-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione?

The canonical SMILES for 5,6-dichloro-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione is COc1ccc(CCn2c(C)cc(C(=O)CN3C(=O)c4cc(Cl)c(Cl)cc4C3=O)c2C)cc1.

What is the InChIKey of 5,6-dichloro-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione?

The InChIKey is VGJSYAGGFYUJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O4/c1-14-10-18(15(2)28(14)9-8-16-4-6-17(33-3)7-5-16)23(30)13-29-24(31)19-11-21(26)22(27)12-20(19)25(29)32/h4-7,10-12H,8-9,13H2,1-3H3.

What are the key properties of 5,6-dichloro-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione?

5,6-dichloro-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 485.37 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dichloro-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 2490696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).