[2-(2-hydroxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

C32H23Br2ClN2O6 — CID 4047890

About [2-(2-hydroxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

[2-(2-hydroxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4047890) has the molecular formula C32H23Br2ClN2O6 and a molecular weight of 726.80 g/mol. Its IUPAC name is [2-(2-hydroxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(2-hydroxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 4047890
• Molecular Formula: C32H23Br2ClN2O6
• Molecular Weight: 726.80 g/mol
• Exact Mass: 723.96
• IUPAC Name: [2-(2-hydroxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: O=C(COC(=O)c1cc(-c2ccc(N3C(=O)C4CC(Br)C(Br)CC4C3=O)cc2)nc2ccc(Cl)cc12)c1ccccc1O
• InChI: InChI=1S/C32H23Br2ClN2O6/c33-24-12-21-22(13-25(24)34)31(41)37(30(21)40)18-8-5-16(6-9-18)27-14-23(20-11-17(35)7-10-26(20)36-27)32(42)43-15-29(39)19-3-1-2-4-28(19)38/h1-11,14,21-22,24-25,38H,12-13,15H2
• InChIKey: ZAZQRZLCQMKXTC-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 113.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.80
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2-hydroxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(2-hydroxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 4047890) is [2-(2-hydroxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for [2-(2-hydroxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for [2-(2-hydroxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2ccc(N3C(=O)C4CC(Br)C(Br)CC4C3=O)cc2)nc2ccc(Cl)cc12)c1ccccc1O.

What is the InChIKey of [2-(2-hydroxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is ZAZQRZLCQMKXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23Br2ClN2O6/c33-24-12-21-22(13-25(24)34)31(41)37(30(21)40)18-8-5-16(6-9-18)27-14-23(20-11-17(35)7-10-26(20)36-27)32(42)43-15-29(39)19-3-1-2-4-28(19)38/h1-11,14,21-22,24-25,38H,12-13,15H2.

What are the key properties of [2-(2-hydroxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

[2-(2-hydroxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 726.80 g/mol, XLogP of 6.73, 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-chloro-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4047890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).