(3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(3-hydroxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione

C29H24Cl2N2O4 — CID 6637322

About (3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(3-hydroxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione

(3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(3-hydroxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 6637322) has the molecular formula C29H24Cl2N2O4 and a molecular weight of 535.43 g/mol. Its IUPAC name is (3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(3-hydroxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(3-hydroxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
• PubChem CID: 6637322
• Molecular Formula: C29H24Cl2N2O4
• Molecular Weight: 535.43 g/mol
• Exact Mass: 534.11
• IUPAC Name: (3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(3-hydroxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
• SMILES: C=CC1=CC[C@H]2C(=O)N(Nc3ccc(Cl)cc3Cl)C(=O)[C@@]2(c2ccc(OC)cc2)[C@H]1c1cccc(O)c1
• InChI: InChI=1S/C29H24Cl2N2O4/c1-3-17-7-13-23-27(35)33(32-25-14-10-20(30)16-24(25)31)28(36)29(23,19-8-11-22(37-2)12-9-19)26(17)18-5-4-6-21(34)15-18/h3-12,14-16,23,26,32,34H,1,13H2,2H3/t23-,26+,29+/m0/s1
• InChIKey: YISTZXIZYJBDBU-SCWLSEGGSA-N
• XLogP: 6.26
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
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 (3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(3-hydroxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione?

The IUPAC name of (3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(3-hydroxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione (CID 6637322) is (3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(3-hydroxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione.

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

The canonical SMILES for (3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(3-hydroxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione is C=CC1=CC[C@H]2C(=O)N(Nc3ccc(Cl)cc3Cl)C(=O)[C@@]2(c2ccc(OC)cc2)[C@H]1c1cccc(O)c1.

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

The InChIKey is YISTZXIZYJBDBU-SCWLSEGGSA-N. The full InChI is InChI=1S/C29H24Cl2N2O4/c1-3-17-7-13-23-27(35)33(32-25-14-10-20(30)16-24(25)31)28(36)29(23,19-8-11-22(37-2)12-9-19)26(17)18-5-4-6-21(34)15-18/h3-12,14-16,23,26,32,34H,1,13H2,2H3/t23-,26+,29+/m0/s1.

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

(3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(3-hydroxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 535.43 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(3-hydroxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 6637322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).