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

C30H25Cl2IN2O5 — CID 6637335

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

(3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(4-hydroxy-3-iodo-5-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 6637335) has the molecular formula C30H25Cl2IN2O5 and a molecular weight of 691.35 g/mol. Its IUPAC name is (3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(4-hydroxy-3-iodo-5-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-(4-hydroxy-3-iodo-5-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
• PubChem CID: 6637335
• Molecular Formula: C30H25Cl2IN2O5
• Molecular Weight: 691.35 g/mol
• Exact Mass: 690.02
• IUPAC Name: (3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(4-hydroxy-3-iodo-5-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]1c1cc(I)c(O)c(OC)c1
• InChI: InChI=1S/C30H25Cl2IN2O5/c1-4-16-5-11-21-28(37)35(34-24-12-8-19(31)15-22(24)32)29(38)30(21,18-6-9-20(39-2)10-7-18)26(16)17-13-23(33)27(36)25(14-17)40-3/h4-10,12-15,21,26,34,36H,1,11H2,2-3H3/t21-,26+,30+/m0/s1
• InChIKey: GZGGYBOMFNUROT-FIYUJZNDSA-N
• XLogP: 6.87
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.35
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-(4-hydroxy-3-iodo-5-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-(4-hydroxy-3-iodo-5-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione (CID 6637335) is (3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(4-hydroxy-3-iodo-5-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-(4-hydroxy-3-iodo-5-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-(4-hydroxy-3-iodo-5-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]1c1cc(I)c(O)c(OC)c1.

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

The InChIKey is GZGGYBOMFNUROT-FIYUJZNDSA-N. The full InChI is InChI=1S/C30H25Cl2IN2O5/c1-4-16-5-11-21-28(37)35(34-24-12-8-19(31)15-22(24)32)29(38)30(21,18-6-9-20(39-2)10-7-18)26(16)17-13-23(33)27(36)25(14-17)40-3/h4-10,12-15,21,26,34,36H,1,11H2,2-3H3/t21-,26+,30+/m0/s1.

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

(3aR,7R,7aS)-2-(2,4-dichloroanilino)-6-ethenyl-7-(4-hydroxy-3-iodo-5-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 691.35 g/mol, XLogP of 6.87, 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-(4-hydroxy-3-iodo-5-methoxyphenyl)-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 6637335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).