[2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

C35H28BrClN2O5 — CID 5086324

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 5086324) has the molecular formula C35H28BrClN2O5 and a molecular weight of 671.98 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 5086324
• Molecular Formula: C35H28BrClN2O5
• Molecular Weight: 671.98 g/mol
• Exact Mass: 670.09
• IUPAC Name: [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5CC=CCC5C4=O)cc3)nc3c(C)c(Cl)c(Br)cc23)cc1C
• InChI: InChI=1S/C35H28BrClN2O5/c1-18-8-9-22(14-19(18)2)30(40)17-44-35(43)27-16-29(38-32-20(3)31(37)28(36)15-26(27)32)21-10-12-23(13-11-21)39-33(41)24-6-4-5-7-25(24)34(39)42/h4-5,8-16,24-25H,6-7,17H2,1-3H3
• InChIKey: NFVRWOQSSFIIMD-UHFFFAOYSA-N
• XLogP: 7.74
• 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	671.98
LogP ≤ 5	7.74
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-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 5086324) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

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

The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5CC=CCC5C4=O)cc3)nc3c(C)c(Cl)c(Br)cc23)cc1C.

What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The InChIKey is NFVRWOQSSFIIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28BrClN2O5/c1-18-8-9-22(14-19(18)2)30(40)17-44-35(43)27-16-29(38-32-20(3)31(37)28(36)15-26(27)32)21-10-12-23(13-11-21)39-33(41)24-6-4-5-7-25(24)34(39)42/h4-5,8-16,24-25H,6-7,17H2,1-3H3.

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

[2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 671.98 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 5086324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).