[2-oxo-2-(4-phenylphenyl)ethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate

C40H31BrN2O5 — CID 19646687

About [2-oxo-2-(4-phenylphenyl)ethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate

[2-oxo-2-(4-phenylphenyl)ethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate (PubChem CID 19646687) has the molecular formula C40H31BrN2O5 and a molecular weight of 699.60 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(4-phenylphenyl)ethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate
• PubChem CID: 19646687
• Molecular Formula: C40H31BrN2O5
• Molecular Weight: 699.60 g/mol
• Exact Mass: 698.14
• IUPAC Name: [2-oxo-2-(4-phenylphenyl)ethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate
• SMILES: CCc1cc(Br)cc2c(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)cc(-c3ccc(N4C(=O)C5CC=CCC5C4=O)cc3)nc12
• InChI: InChI=1S/C40H31BrN2O5/c1-2-24-20-29(41)21-33-34(40(47)48-23-36(44)28-14-12-26(13-15-28)25-8-4-3-5-9-25)22-35(42-37(24)33)27-16-18-30(19-17-27)43-38(45)31-10-6-7-11-32(31)39(43)46/h3-9,12-22,31-32H,2,10-11,23H2,1H3
• InChIKey: OIYDDSHEMRRWHL-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.60
LogP ≤ 5	8.39
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] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate?

The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate (CID 19646687) is [2-oxo-2-(4-phenylphenyl)ethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate.

What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate?

The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate is CCc1cc(Br)cc2c(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)cc(-c3ccc(N4C(=O)C5CC=CCC5C4=O)cc3)nc12.

What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate?

The InChIKey is OIYDDSHEMRRWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31BrN2O5/c1-2-24-20-29(41)21-33-34(40(47)48-23-36(44)28-14-12-26(13-15-28)25-8-4-3-5-9-25)22-35(42-37(24)33)27-16-18-30(19-17-27)43-38(45)31-10-6-7-11-32(31)39(43)46/h3-9,12-22,31-32H,2,10-11,23H2,1H3.

What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate?

[2-oxo-2-(4-phenylphenyl)ethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate has a molecular weight of 699.60 g/mol, XLogP of 8.39, 8 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] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate is sourced from PubChem (CID 19646687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).