[2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

C32H23BrN2O6 — CID 3454382

About [2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

[2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 3454382) has the molecular formula C32H23BrN2O6 and a molecular weight of 611.45 g/mol. Its IUPAC name is [2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 3454382
• Molecular Formula: C32H23BrN2O6
• Molecular Weight: 611.45 g/mol
• Exact Mass: 610.07
• IUPAC Name: [2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: O=C(COC(=O)c1cc(-c2ccc(N3C(=O)C4CC=CCC4C3=O)cc2)nc2ccc(Br)cc12)c1ccccc1O
• InChI: InChI=1S/C32H23BrN2O6/c33-19-11-14-26-24(15-19)25(32(40)41-17-29(37)23-7-3-4-8-28(23)36)16-27(34-26)18-9-12-20(13-10-18)35-30(38)21-5-1-2-6-22(21)31(35)39/h1-4,7-16,21-22,36H,5-6,17H2
• InChIKey: NFLCVJLGNGFMGC-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 113.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.45
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 3454382) is [2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for [2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for [2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2ccc(N3C(=O)C4CC=CCC4C3=O)cc2)nc2ccc(Br)cc12)c1ccccc1O.

What is the InChIKey of [2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is NFLCVJLGNGFMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BrN2O6/c33-19-11-14-26-24(15-19)25(32(40)41-17-29(37)23-7-3-4-8-28(23)36)16-27(34-26)18-9-12-20(13-10-18)35-30(38)21-5-1-2-6-22(21)31(35)39/h1-4,7-16,21-22,36H,5-6,17H2.

What are the key properties of [2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

[2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 611.45 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-hydroxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 3454382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).