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

C33H27NO4 — CID 126085929

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

(3aR,4R,7S,7aS)-2-[4-(4-methoxyphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 126085929) has the molecular formula C33H27NO4 and a molecular weight of 501.58 g/mol. Its IUPAC name is (3aR,4R,7S,7aS)-2-[4-(4-methoxyphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aR,4R,7S,7aS)-2-[4-(4-methoxyphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 126085929
• Molecular Formula: C33H27NO4
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.19
• IUPAC Name: (3aR,4R,7S,7aS)-2-[4-(4-methoxyphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: COc1ccc(Oc2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H](c3ccccc3)C=C[C@@H]4c3ccccc3)cc2)cc1
• InChI: InChI=1S/C33H27NO4/c1-37-25-16-18-27(19-17-25)38-26-14-12-24(13-15-26)34-32(35)30-28(22-8-4-2-5-9-22)20-21-29(31(30)33(34)36)23-10-6-3-7-11-23/h2-21,28-31H,1H3/t28-,29+,30+,31-
• InChIKey: KZJJJGHLLUVTES-CZDYRZRFSA-N
• XLogP: 6.73
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-methoxyphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aR,4R,7S,7aS)-2-[4-(4-methoxyphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 126085929) is (3aR,4R,7S,7aS)-2-[4-(4-methoxyphenoxy)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-methoxyphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aR,4R,7S,7aS)-2-[4-(4-methoxyphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc(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-methoxyphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is KZJJJGHLLUVTES-CZDYRZRFSA-N. The full InChI is InChI=1S/C33H27NO4/c1-37-25-16-18-27(19-17-25)38-26-14-12-24(13-15-26)34-32(35)30-28(22-8-4-2-5-9-22)20-21-29(31(30)33(34)36)23-10-6-3-7-11-23/h2-21,28-31H,1H3/t28-,29+,30+,31-.

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

(3aR,4R,7S,7aS)-2-[4-(4-methoxyphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 501.58 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,7S,7aS)-2-[4-(4-methoxyphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 126085929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).