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

C33H25ClN2O6 — CID 3392092

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

[2-(4-methoxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 3392092) has the molecular formula C33H25ClN2O6 and a molecular weight of 581.02 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-methoxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 3392092
• Molecular Formula: C33H25ClN2O6
• Molecular Weight: 581.02 g/mol
• Exact Mass: 580.14
• IUPAC Name: [2-(4-methoxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5CC=CCC5C4=O)cc3)nc3ccc(Cl)cc23)cc1
• InChI: InChI=1S/C33H25ClN2O6/c1-41-23-13-8-20(9-14-23)30(37)18-42-33(40)27-17-29(35-28-15-10-21(34)16-26(27)28)19-6-11-22(12-7-19)36-31(38)24-4-2-3-5-25(24)32(36)39/h2-3,6-17,24-25H,4-5,18H2,1H3
• InChIKey: LHPJFJPWBMJWBZ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 102.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.02
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
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-(4-methoxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 3392092) is [2-(4-methoxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

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

The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5CC=CCC5C4=O)cc3)nc3ccc(Cl)cc23)cc1.

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

The InChIKey is LHPJFJPWBMJWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClN2O6/c1-41-23-13-8-20(9-14-23)30(37)18-42-33(40)27-17-29(35-28-15-10-21(34)16-26(27)28)19-6-11-22(12-7-19)36-31(38)24-4-2-3-5-25(24)32(36)39/h2-3,6-17,24-25H,4-5,18H2,1H3.

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

[2-(4-methoxyphenyl)-2-oxoethyl] 6-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 581.02 g/mol, XLogP of 6.06, 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-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 3392092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).