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

C33H26N2O6 — CID 3272175

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

[2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 3272175) has the molecular formula C33H26N2O6 and a molecular weight of 546.58 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 3272175
• Molecular Formula: C33H26N2O6
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.18
• IUPAC Name: [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: COc1cccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5CC=CCC5C4=O)cc3)nc3ccccc23)c1
• InChI: InChI=1S/C33H26N2O6/c1-40-23-8-6-7-21(17-23)30(36)19-41-33(39)27-18-29(34-28-12-5-4-9-24(27)28)20-13-15-22(16-14-20)35-31(37)25-10-2-3-11-26(25)32(35)38/h2-9,12-18,25-26H,10-11,19H2,1H3
• InChIKey: SRSRVHOPIBXSHL-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 102.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	5.41
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-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 3272175) is [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

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

The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is COc1cccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5CC=CCC5C4=O)cc3)nc3ccccc23)c1.

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

The InChIKey is SRSRVHOPIBXSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2O6/c1-40-23-8-6-7-21(17-23)30(36)19-41-33(39)27-18-29(34-28-12-5-4-9-24(27)28)20-13-15-22(16-14-20)35-31(37)25-10-2-3-11-26(25)32(35)38/h2-9,12-18,25-26H,10-11,19H2,1H3.

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

[2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 546.58 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 3272175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).