[2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

C39H30Br2N2O5 — CID 4180086

About [2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

[2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 4180086) has the molecular formula C39H30Br2N2O5 and a molecular weight of 766.49 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 4180086
• Molecular Formula: C39H30Br2N2O5
• Molecular Weight: 766.49 g/mol
• Exact Mass: 764.05
• IUPAC Name: [2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: Cc1cccc2c(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)cc(-c3ccc(N4C(=O)C5CC(Br)C(Br)CC5C4=O)cc3)nc12
• InChI: InChI=1S/C39H30Br2N2O5/c1-22-6-5-9-28-31(39(47)48-21-35(44)26-12-10-24(11-13-26)23-7-3-2-4-8-23)20-34(42-36(22)28)25-14-16-27(17-15-25)43-37(45)29-18-32(40)33(41)19-30(29)38(43)46/h2-17,20,29-30,32-33H,18-19,21H2,1H3
• InChIKey: GJZSXEWUJSVDKZ-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.49
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 4180086) is [2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is Cc1cccc2c(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)cc(-c3ccc(N4C(=O)C5CC(Br)C(Br)CC5C4=O)cc3)nc12.

What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The InChIKey is GJZSXEWUJSVDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30Br2N2O5/c1-22-6-5-9-28-31(39(47)48-21-35(44)26-12-10-24(11-13-26)23-7-3-2-4-8-23)20-34(42-36(22)28)25-14-16-27(17-15-25)43-37(45)29-18-32(40)33(41)19-30(29)38(43)46/h2-17,20,29-30,32-33H,18-19,21H2,1H3.

What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

[2-oxo-2-(4-phenylphenyl)ethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 766.49 g/mol, XLogP of 8.34, 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-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 4180086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).