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

C30H26ClNO5 — CID 6637276

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

(3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-2,6-dimethoxyphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 6637276) has the molecular formula C30H26ClNO5 and a molecular weight of 515.99 g/mol. Its IUPAC name is (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-2,6-dimethoxyphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-2,6-dimethoxyphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
• PubChem CID: 6637276
• Molecular Formula: C30H26ClNO5
• Molecular Weight: 515.99 g/mol
• Exact Mass: 515.15
• IUPAC Name: (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-2,6-dimethoxyphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
• SMILES: C=CC1=CC[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]2(c2ccccc2)[C@H]1c1c(OC)cc(O)cc1OC
• InChI: InChI=1S/C30H26ClNO5/c1-4-18-13-14-23-28(34)32(21-12-8-11-20(31)15-21)29(35)30(23,19-9-6-5-7-10-19)27(18)26-24(36-2)16-22(33)17-25(26)37-3/h4-13,15-17,23,27,33H,1,14H2,2-3H3/t23-,27+,30+/m0/s1
• InChIKey: VHHDITJRFSFAPW-NTGKZJMKSA-N
• XLogP: 5.79
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.99
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
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-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-2,6-dimethoxyphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?

The IUPAC name of (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-2,6-dimethoxyphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione (CID 6637276) is (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-2,6-dimethoxyphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione.

What is the SMILES notation for (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-2,6-dimethoxyphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?

The canonical SMILES for (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-2,6-dimethoxyphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione is C=CC1=CC[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]2(c2ccccc2)[C@H]1c1c(OC)cc(O)cc1OC.

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

The InChIKey is VHHDITJRFSFAPW-NTGKZJMKSA-N. The full InChI is InChI=1S/C30H26ClNO5/c1-4-18-13-14-23-28(34)32(21-12-8-11-20(31)15-21)29(35)30(23,19-9-6-5-7-10-19)27(18)26-24(36-2)16-22(33)17-25(26)37-3/h4-13,15-17,23,27,33H,1,14H2,2-3H3/t23-,27+,30+/m0/s1.

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

(3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-2,6-dimethoxyphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 515.99 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7R,7aS)-2-(3-chlorophenyl)-6-ethenyl-7-(4-hydroxy-2,6-dimethoxyphenyl)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 6637276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).