(3aR,7R,7aS)-7-(5-chloro-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione

C29H23Cl3N2O4 — CID 6637314

About (3aR,7R,7aS)-7-(5-chloro-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione

(3aR,7R,7aS)-7-(5-chloro-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 6637314) has the molecular formula C29H23Cl3N2O4 and a molecular weight of 569.87 g/mol. Its IUPAC name is (3aR,7R,7aS)-7-(5-chloro-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aR,7R,7aS)-7-(5-chloro-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
• PubChem CID: 6637314
• Molecular Formula: C29H23Cl3N2O4
• Molecular Weight: 569.87 g/mol
• Exact Mass: 568.07
• IUPAC Name: (3aR,7R,7aS)-7-(5-chloro-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-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]1c1cc(Cl)ccc1O
• InChI: InChI=1S/C29H23Cl3N2O4/c1-3-16-4-11-22-27(36)34(33-24-12-7-19(31)15-23(24)32)28(37)29(22,17-5-9-20(38-2)10-6-17)26(16)21-14-18(30)8-13-25(21)35/h3-10,12-15,22,26,33,35H,1,11H2,2H3/t22-,26+,29+/m0/s1
• InChIKey: JUVISJUSOZKMAS-GZWANVBQSA-N
• XLogP: 6.91
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.87
LogP ≤ 5	6.91
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)-7-(5-chloro-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione?

The IUPAC name of (3aR,7R,7aS)-7-(5-chloro-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione (CID 6637314) is (3aR,7R,7aS)-7-(5-chloro-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione.

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

The canonical SMILES for (3aR,7R,7aS)-7-(5-chloro-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-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]1c1cc(Cl)ccc1O.

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

The InChIKey is JUVISJUSOZKMAS-GZWANVBQSA-N. The full InChI is InChI=1S/C29H23Cl3N2O4/c1-3-16-4-11-22-27(36)34(33-24-12-7-19(31)15-23(24)32)28(37)29(22,17-5-9-20(38-2)10-6-17)26(16)21-14-18(30)8-13-25(21)35/h3-10,12-15,22,26,33,35H,1,11H2,2H3/t22-,26+,29+/m0/s1.

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

(3aR,7R,7aS)-7-(5-chloro-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 569.87 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7R,7aS)-7-(5-chloro-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 6637314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).