[2-oxo-2-(4-phenylphenyl)ethyl] 4-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

C30H25NO5 — CID 1216954

About [2-oxo-2-(4-phenylphenyl)ethyl] 4-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

[2-oxo-2-(4-phenylphenyl)ethyl] 4-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (PubChem CID 1216954) has the molecular formula C30H25NO5 and a molecular weight of 479.53 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 4-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-(4-phenylphenyl)ethyl] 4-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
• PubChem CID: 1216954
• Molecular Formula: C30H25NO5
• Molecular Weight: 479.53 g/mol
• Exact Mass: 479.17
• IUPAC Name: [2-oxo-2-(4-phenylphenyl)ethyl] 4-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
• SMILES: C[C@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(-c5ccccc5)cc4)cc3)C(=O)[C@@H]21
• InChI: InChI=1S/C30H25NO5/c1-19-6-5-9-25-27(19)29(34)31(28(25)33)24-16-14-23(15-17-24)30(35)36-18-26(32)22-12-10-21(11-13-22)20-7-3-2-4-8-20/h2-8,10-17,19,25,27H,9,18H2,1H3/t19-,25-,27+/m0/s1
• InChIKey: ADOZJXDBDKWGTP-YDOVEJIGSA-N
• XLogP: 5.09
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.53
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 [2-oxo-2-(4-phenylphenyl)ethyl] 4-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?

The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (CID 1216954) is [2-oxo-2-(4-phenylphenyl)ethyl] 4-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.

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

The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 4-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is C[C@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(-c5ccccc5)cc4)cc3)C(=O)[C@@H]21.

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

The InChIKey is ADOZJXDBDKWGTP-YDOVEJIGSA-N. The full InChI is InChI=1S/C30H25NO5/c1-19-6-5-9-25-27(19)29(34)31(28(25)33)24-16-14-23(15-17-24)30(35)36-18-26(32)22-12-10-21(11-13-22)20-7-3-2-4-8-20/h2-8,10-17,19,25,27H,9,18H2,1H3/t19-,25-,27+/m0/s1.

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

[2-oxo-2-(4-phenylphenyl)ethyl] 4-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate has a molecular weight of 479.53 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(4-phenylphenyl)ethyl] 4-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 1216954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).