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

C34H29ClN2O6 — CID 3360651

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

[2-(4-methoxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 3360651) has the molecular formula C34H29ClN2O6 and a molecular weight of 597.07 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-methoxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 3360651
• Molecular Formula: C34H29ClN2O6
• Molecular Weight: 597.07 g/mol
• Exact Mass: 596.17
• IUPAC Name: [2-(4-methoxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5CCC(C)CC5C4=O)cc3)nc3ccc(Cl)cc23)cc1
• InChI: InChI=1S/C34H29ClN2O6/c1-19-3-13-25-27(15-19)33(40)37(32(25)39)23-9-4-20(5-10-23)30-17-28(26-16-22(35)8-14-29(26)36-30)34(41)43-18-31(38)21-6-11-24(42-2)12-7-21/h4-12,14,16-17,19,25,27H,3,13,15,18H2,1-2H3
• InChIKey: AJNGVBSFGPZGTD-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 102.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.07
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 3360651) is [2-(4-methoxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

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

The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5CCC(C)CC5C4=O)cc3)nc3ccc(Cl)cc23)cc1.

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

The InChIKey is AJNGVBSFGPZGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClN2O6/c1-19-3-13-25-27(15-19)33(40)37(32(25)39)23-9-4-20(5-10-23)30-17-28(26-16-22(35)8-14-29(26)36-30)34(41)43-18-31(38)21-6-11-24(42-2)12-7-21/h4-12,14,16-17,19,25,27H,3,13,15,18H2,1-2H3.

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

[2-(4-methoxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 597.07 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methoxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 3360651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).