(3aR,4R,7S,7aS)-2-[4-(4-methylphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C33H27NO3 — CID 126091167

About (3aR,4R,7S,7aS)-2-[4-(4-methylphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,4R,7S,7aS)-2-[4-(4-methylphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 126091167) has the molecular formula C33H27NO3 and a molecular weight of 485.58 g/mol. Its IUPAC name is (3aR,4R,7S,7aS)-2-[4-(4-methylphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aR,4R,7S,7aS)-2-[4-(4-methylphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 126091167
• Molecular Formula: C33H27NO3
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.20
• IUPAC Name: (3aR,4R,7S,7aS)-2-[4-(4-methylphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: Cc1ccc(Oc2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H](c3ccccc3)C=C[C@@H]4c3ccccc3)cc2)cc1
• InChI: InChI=1S/C33H27NO3/c1-22-12-16-26(17-13-22)37-27-18-14-25(15-19-27)34-32(35)30-28(23-8-4-2-5-9-23)20-21-29(31(30)33(34)36)24-10-6-3-7-11-24/h2-21,28-31H,1H3/t28-,29+,30+,31-
• InChIKey: XPRQTGVNGQWMRT-CZDYRZRFSA-N
• XLogP: 7.03
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	7.03
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,7S,7aS)-2-[4-(4-methylphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aR,4R,7S,7aS)-2-[4-(4-methylphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 126091167) is (3aR,4R,7S,7aS)-2-[4-(4-methylphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

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

The canonical SMILES for (3aR,4R,7S,7aS)-2-[4-(4-methylphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1ccc(Oc2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H](c3ccccc3)C=C[C@@H]4c3ccccc3)cc2)cc1.

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

The InChIKey is XPRQTGVNGQWMRT-CZDYRZRFSA-N. The full InChI is InChI=1S/C33H27NO3/c1-22-12-16-26(17-13-22)37-27-18-14-25(15-19-27)34-32(35)30-28(23-8-4-2-5-9-23)20-21-29(31(30)33(34)36)24-10-6-3-7-11-24/h2-21,28-31H,1H3/t28-,29+,30+,31-.

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

(3aR,4R,7S,7aS)-2-[4-(4-methylphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 485.58 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,7S,7aS)-2-[4-(4-methylphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 126091167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).