(3aR,4R,7aS)-4-methyl-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C27H23NO3 — CID 11903399

About (3aR,4R,7aS)-4-methyl-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,4R,7aS)-4-methyl-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 11903399) has the molecular formula C27H23NO3 and a molecular weight of 409.49 g/mol. Its IUPAC name is (3aR,4R,7aS)-4-methyl-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aR,4R,7aS)-4-methyl-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 11903399
• Molecular Formula: C27H23NO3
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.17
• IUPAC Name: (3aR,4R,7aS)-4-methyl-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(Oc4ccccc4-c4ccccc4)cc3)C(=O)[C@H]12
• InChI: InChI=1S/C27H23NO3/c1-18-8-7-12-23-25(18)27(30)28(26(23)29)20-14-16-21(17-15-20)31-24-13-6-5-11-22(24)19-9-3-2-4-10-19/h2-11,13-18,23,25H,12H2,1H3/t18-,23+,25-/m1/s1
• InChIKey: KZMHYXGGGZOKJC-FMNCTDSISA-N
• XLogP: 5.85
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-4-methyl-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aR,4R,7aS)-4-methyl-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 11903399) is (3aR,4R,7aS)-4-methyl-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aR,4R,7aS)-4-methyl-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aR,4R,7aS)-4-methyl-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(Oc4ccccc4-c4ccccc4)cc3)C(=O)[C@H]12.

What is the InChIKey of (3aR,4R,7aS)-4-methyl-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is KZMHYXGGGZOKJC-FMNCTDSISA-N. The full InChI is InChI=1S/C27H23NO3/c1-18-8-7-12-23-25(18)27(30)28(26(23)29)20-14-16-21(17-15-20)31-24-13-6-5-11-22(24)19-9-3-2-4-10-19/h2-11,13-18,23,25H,12H2,1H3/t18-,23+,25-/m1/s1.

What are the key properties of (3aR,4R,7aS)-4-methyl-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aR,4R,7aS)-4-methyl-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 409.49 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,7aS)-4-methyl-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 11903399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).