2-(2,4-dichloroanilino)-6-ethenyl-7-(2-hydroxy-5-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione

C30H26Cl2N2O5 — CID 5181359

About 2-(2,4-dichloroanilino)-6-ethenyl-7-(2-hydroxy-5-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione

2-(2,4-dichloroanilino)-6-ethenyl-7-(2-hydroxy-5-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 5181359) has the molecular formula C30H26Cl2N2O5 and a molecular weight of 565.45 g/mol. Its IUPAC name is 2-(2,4-dichloroanilino)-6-ethenyl-7-(2-hydroxy-5-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,4-dichloroanilino)-6-ethenyl-7-(2-hydroxy-5-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
• PubChem CID: 5181359
• Molecular Formula: C30H26Cl2N2O5
• Molecular Weight: 565.45 g/mol
• Exact Mass: 564.12
• IUPAC Name: 2-(2,4-dichloroanilino)-6-ethenyl-7-(2-hydroxy-5-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
• SMILES: C=CC1=CCC2C(=O)N(Nc3ccc(Cl)cc3Cl)C(=O)C2(c2ccc(OC)cc2)C1c1cc(OC)ccc1O
• InChI: InChI=1S/C30H26Cl2N2O5/c1-4-17-5-12-23-28(36)34(33-25-13-8-19(31)15-24(25)32)29(37)30(23,18-6-9-20(38-2)10-7-18)27(17)22-16-21(39-3)11-14-26(22)35/h4-11,13-16,23,27,33,35H,1,12H2,2-3H3
• InChIKey: GGGJQLVQIWFNOM-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.45
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloroanilino)-6-ethenyl-7-(2-hydroxy-5-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione?

The IUPAC name of 2-(2,4-dichloroanilino)-6-ethenyl-7-(2-hydroxy-5-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione (CID 5181359) is 2-(2,4-dichloroanilino)-6-ethenyl-7-(2-hydroxy-5-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione.

What is the SMILES notation for 2-(2,4-dichloroanilino)-6-ethenyl-7-(2-hydroxy-5-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione?

The canonical SMILES for 2-(2,4-dichloroanilino)-6-ethenyl-7-(2-hydroxy-5-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione is C=CC1=CCC2C(=O)N(Nc3ccc(Cl)cc3Cl)C(=O)C2(c2ccc(OC)cc2)C1c1cc(OC)ccc1O.

What is the InChIKey of 2-(2,4-dichloroanilino)-6-ethenyl-7-(2-hydroxy-5-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione?

The InChIKey is GGGJQLVQIWFNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N2O5/c1-4-17-5-12-23-28(36)34(33-25-13-8-19(31)15-24(25)32)29(37)30(23,18-6-9-20(38-2)10-7-18)27(17)22-16-21(39-3)11-14-26(22)35/h4-11,13-16,23,27,33,35H,1,12H2,2-3H3.

What are the key properties of 2-(2,4-dichloroanilino)-6-ethenyl-7-(2-hydroxy-5-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione?

2-(2,4-dichloroanilino)-6-ethenyl-7-(2-hydroxy-5-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 565.45 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichloroanilino)-6-ethenyl-7-(2-hydroxy-5-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 5181359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).