[2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate

C29H20N2O7 — CID 126187138

About [2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate

[2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate (PubChem CID 126187138) has the molecular formula C29H20N2O7 and a molecular weight of 508.49 g/mol. Its IUPAC name is [2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate.

Molecular Properties

• Compound Name: [2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
• PubChem CID: 126187138
• Molecular Formula: C29H20N2O7
• Molecular Weight: 508.49 g/mol
• Exact Mass: 508.13
• IUPAC Name: [2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
• SMILES: CC(=O)Oc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)c2)cc1
• InChI: InChI=1S/C29H20N2O7/c1-16-25-26(22-8-3-4-9-23(22)30-16)28(35)31(27(25)34)20-7-5-6-19(14-20)29(36)37-15-24(33)18-10-12-21(13-11-18)38-17(2)32/h3-14H,15H2,1-2H3
• InChIKey: SXLFDPXUXWQDKD-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 119.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.49
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate?

The IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate (CID 126187138) is [2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate.

What is the SMILES notation for [2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate?

The canonical SMILES for [2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate is CC(=O)Oc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)c2)cc1.

What is the InChIKey of [2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate?

The InChIKey is SXLFDPXUXWQDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2O7/c1-16-25-26(22-8-3-4-9-23(22)30-16)28(35)31(27(25)34)20-7-5-6-19(14-20)29(36)37-15-24(33)18-10-12-21(13-11-18)38-17(2)32/h3-14H,15H2,1-2H3.

What are the key properties of [2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate?

[2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate has a molecular weight of 508.49 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate is sourced from PubChem (CID 126187138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).