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

C30H26Cl2N2O5 — CID 6637309

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

(3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(2-hydroxy-3-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 6637309) has the molecular formula C30H26Cl2N2O5 and a molecular weight of 565.45 g/mol. Its IUPAC name is (3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(2-hydroxy-3-methoxyphenyl)-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-(2-hydroxy-3-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
• PubChem CID: 6637309
• Molecular Formula: C30H26Cl2N2O5
• Molecular Weight: 565.45 g/mol
• Exact Mass: 564.12
• IUPAC Name: (3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(2-hydroxy-3-methoxyphenyl)-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(OC)c1O
• InChI: InChI=1S/C30H26Cl2N2O5/c1-4-17-8-14-22-28(36)34(33-24-15-11-19(31)16-23(24)32)29(37)30(22,18-9-12-20(38-2)13-10-18)26(17)21-6-5-7-25(39-3)27(21)35/h4-13,15-16,22,26,33,35H,1,14H2,2-3H3/t22-,26+,30+/m0/s1
• InChIKey: BZCVAZQKLRWVSU-ODTCIBSJSA-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 (3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(2-hydroxy-3-methoxyphenyl)-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-(2-hydroxy-3-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione (CID 6637309) is (3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(2-hydroxy-3-methoxyphenyl)-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-(2-hydroxy-3-methoxyphenyl)-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-(2-hydroxy-3-methoxyphenyl)-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(OC)c1O.

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

The InChIKey is BZCVAZQKLRWVSU-ODTCIBSJSA-N. The full InChI is InChI=1S/C30H26Cl2N2O5/c1-4-17-8-14-22-28(36)34(33-24-15-11-19(31)16-23(24)32)29(37)30(22,18-9-12-20(38-2)13-10-18)26(17)21-6-5-7-25(39-3)27(21)35/h4-13,15-16,22,26,33,35H,1,14H2,2-3H3/t22-,26+,30+/m0/s1.

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

(3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(2-hydroxy-3-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 (3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(2-hydroxy-3-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 6637309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).