(4-phenylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

C27H21NO4 — CID 1218234

About (4-phenylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

(4-phenylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (PubChem CID 1218234) has the molecular formula C27H21NO4 and a molecular weight of 423.47 g/mol. Its IUPAC name is (4-phenylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.

Molecular Properties

• Compound Name: (4-phenylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
• PubChem CID: 1218234
• Molecular Formula: C27H21NO4
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.15
• IUPAC Name: (4-phenylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
• SMILES: O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1
• InChI: InChI=1S/C27H21NO4/c29-25-23-11-4-5-12-24(23)26(30)28(25)21-10-6-9-20(17-21)27(31)32-22-15-13-19(14-16-22)18-7-2-1-3-8-18/h1-10,13-17,23-24H,11-12H2/t23-,24-/m1/s1
• InChIKey: MLORWQSOIOMVMV-DNQXCXABSA-N
• XLogP: 5.03
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?

The IUPAC name of (4-phenylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (CID 1218234) is (4-phenylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.

What is the SMILES notation for (4-phenylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?

The canonical SMILES for (4-phenylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1.

What is the InChIKey of (4-phenylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?

The InChIKey is MLORWQSOIOMVMV-DNQXCXABSA-N. The full InChI is InChI=1S/C27H21NO4/c29-25-23-11-4-5-12-24(23)26(30)28(25)21-10-6-9-20(17-21)27(31)32-22-15-13-19(14-16-22)18-7-2-1-3-8-18/h1-10,13-17,23-24H,11-12H2/t23-,24-/m1/s1.

What are the key properties of (4-phenylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?

(4-phenylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate has a molecular weight of 423.47 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-phenylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 1218234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).