[2-oxo-2-(4-phenylphenyl)ethyl] 8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

C40H32N2O5 — CID 3379588

About [2-oxo-2-(4-phenylphenyl)ethyl] 8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

[2-oxo-2-(4-phenylphenyl)ethyl] 8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 3379588) has the molecular formula C40H32N2O5 and a molecular weight of 620.71 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 8-methyl-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] 8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 3379588
• Molecular Formula: C40H32N2O5
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.23
• IUPAC Name: [2-oxo-2-(4-phenylphenyl)ethyl] 8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: Cc1cccc2c(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)cc(-c3ccc(N4C(=O)C5CC=CC(C)C5C4=O)cc3)nc12
• InChI: InChI=1S/C40H32N2O5/c1-24-8-6-13-32-36(24)39(45)42(38(32)44)30-20-18-28(19-21-30)34-22-33(31-12-7-9-25(2)37(31)41-34)40(46)47-23-35(43)29-16-14-27(15-17-29)26-10-4-3-5-11-26/h3-12,14-22,24,32,36H,13,23H2,1-2H3
• InChIKey: QFVPMXWHPQKXPQ-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	7.62
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] 8-methyl-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] 8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 3379588) is [2-oxo-2-(4-phenylphenyl)ethyl] 8-methyl-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] 8-methyl-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] 8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is Cc1cccc2c(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)cc(-c3ccc(N4C(=O)C5CC=CC(C)C5C4=O)cc3)nc12.

What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is QFVPMXWHPQKXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N2O5/c1-24-8-6-13-32-36(24)39(45)42(38(32)44)30-20-18-28(19-21-30)34-22-33(31-12-7-9-25(2)37(31)41-34)40(46)47-23-35(43)29-16-14-27(15-17-29)26-10-4-3-5-11-26/h3-12,14-22,24,32,36H,13,23H2,1-2H3.

What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

[2-oxo-2-(4-phenylphenyl)ethyl] 8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 620.71 g/mol, XLogP of 7.62, 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] 8-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 3379588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).