[2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

C39H30N2O5 — CID 3325706

About [2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

[2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 3325706) has the molecular formula C39H30N2O5 and a molecular weight of 606.68 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 3325706
• Molecular Formula: C39H30N2O5
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.22
• IUPAC Name: [2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: CC1C=CCC2C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5ccc(-c6ccccc6)cc5)c5ccccc5n4)cc3)C(=O)C12
• InChI: InChI=1S/C39H30N2O5/c1-24-8-7-12-31-36(24)38(44)41(37(31)43)29-20-18-27(19-21-29)34-22-32(30-11-5-6-13-33(30)40-34)39(45)46-23-35(42)28-16-14-26(15-17-28)25-9-3-2-4-10-25/h2-11,13-22,24,31,36H,12,23H2,1H3
• InChIKey: OGDIEXUDCRWAHX-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 3325706) is [2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is CC1C=CCC2C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5ccc(-c6ccccc6)cc5)c5ccccc5n4)cc3)C(=O)C12.

What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is OGDIEXUDCRWAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N2O5/c1-24-8-7-12-31-36(24)38(44)41(37(31)43)29-20-18-27(19-21-29)34-22-32(30-11-5-6-13-33(30)40-34)39(45)46-23-35(42)28-16-14-26(15-17-28)25-9-3-2-4-10-25/h2-11,13-22,24,31,36H,12,23H2,1H3.

What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

[2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 606.68 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 3325706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).