[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

C35H30BrClN2O5 — CID 4119546

About [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 4119546) has the molecular formula C35H30BrClN2O5 and a molecular weight of 673.99 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 4119546
• Molecular Formula: C35H30BrClN2O5
• Molecular Weight: 673.99 g/mol
• Exact Mass: 672.10
• IUPAC Name: [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: Cc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(N4C(=O)C5CCCCC5C4=O)cc3)nc3c(C)c(Cl)c(Br)cc23)cc1
• InChI: InChI=1S/C35H30BrClN2O5/c1-18-8-10-22(11-9-18)32(40)20(3)44-35(43)27-17-29(38-31-19(2)30(37)28(36)16-26(27)31)21-12-14-23(15-13-21)39-33(41)24-6-4-5-7-25(24)34(39)42/h8-17,20,24-25H,4-7H2,1-3H3
• InChIKey: YMXYKKHYXSPELC-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.99
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 4119546) is [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is Cc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(N4C(=O)C5CCCCC5C4=O)cc3)nc3c(C)c(Cl)c(Br)cc23)cc1.

What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The InChIKey is YMXYKKHYXSPELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30BrClN2O5/c1-18-8-10-22(11-9-18)32(40)20(3)44-35(43)27-17-29(38-31-19(2)30(37)28(36)16-26(27)31)21-12-14-23(15-13-21)39-33(41)24-6-4-5-7-25(24)34(39)42/h8-17,20,24-25H,4-7H2,1-3H3.

What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 673.99 g/mol, XLogP of 8.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 4119546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).