bis(prop-2-enyl) 2-acetyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate;4,5-dioxo-2-prop-2-enoxycarbonyl-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid;4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid

C52H32N6O23 — CID 157479996

About bis(prop-2-enyl) 2-acetyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate;4,5-dioxo-2-prop-2-enoxycarbonyl-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid;4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid

bis(prop-2-enyl) 2-acetyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate;4,5-dioxo-2-prop-2-enoxycarbonyl-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid;4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid (PubChem CID 157479996) has the molecular formula C52H32N6O23 and a molecular weight of 1108.85 g/mol. Its IUPAC name is bis(prop-2-enyl) 2-acetyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate;4,5-dioxo-2-prop-2-enoxycarbonyl-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid;4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid.

Molecular Properties

• Compound Name: bis(prop-2-enyl) 2-acetyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate;4,5-dioxo-2-prop-2-enoxycarbonyl-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid;4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
• PubChem CID: 157479996
• Molecular Formula: C52H32N6O23
• Molecular Weight: 1108.85 g/mol
• Exact Mass: 1108.15
• IUPAC Name: bis(prop-2-enyl) 2-acetyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate;4,5-dioxo-2-prop-2-enoxycarbonyl-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid;4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
• SMILES: C=CCOC(=O)c1cc(C(=O)OCC=C)c2c(n1)C(=O)C(=O)c1cc(C(C)=O)[nH]c1-2.C=CCOC(=O)c1cc2c([nH]1)-c1c(C(=O)O)cc(C(=O)O)nc1C(=O)C2=O.O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2
• InChI: InChI=1S/C21H16N2O7.C17H10N2O8.C14H6N2O8/c1-4-6-29-20(27)11-8-14(21(28)30-7-5-2)23-17-15(11)16-12(18(25)19(17)26)9-13(22-16)10(3)24;1-2-3-27-17(26)9-5-7-11(19-9)10-6(15(22)23)4-8(16(24)25)18-12(10)14(21)13(7)20;17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h4-5,8-9,22H,1-2,6-7H2,3H3;2,4-5,19H,1,3H2,(H,22,23)(H,24,25);1-2,15H,(H,19,20)(H,21,22)(H,23,24)
• InChIKey: BWAYMXAREXAGCT-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 470.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.85
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2-acetyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate;4,5-dioxo-2-prop-2-enoxycarbonyl-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid;4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid?

The IUPAC name of bis(prop-2-enyl) 2-acetyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate;4,5-dioxo-2-prop-2-enoxycarbonyl-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid;4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid (CID 157479996) is bis(prop-2-enyl) 2-acetyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate;4,5-dioxo-2-prop-2-enoxycarbonyl-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid;4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid.

What is the SMILES notation for bis(prop-2-enyl) 2-acetyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate;4,5-dioxo-2-prop-2-enoxycarbonyl-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid;4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid?

The canonical SMILES for bis(prop-2-enyl) 2-acetyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate;4,5-dioxo-2-prop-2-enoxycarbonyl-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid;4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid is C=CCOC(=O)c1cc(C(=O)OCC=C)c2c(n1)C(=O)C(=O)c1cc(C(C)=O)[nH]c1-2.C=CCOC(=O)c1cc2c([nH]1)-c1c(C(=O)O)cc(C(=O)O)nc1C(=O)C2=O.O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2.

What is the InChIKey of bis(prop-2-enyl) 2-acetyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate;4,5-dioxo-2-prop-2-enoxycarbonyl-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid;4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid?

The InChIKey is BWAYMXAREXAGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O7.C17H10N2O8.C14H6N2O8/c1-4-6-29-20(27)11-8-14(21(28)30-7-5-2)23-17-15(11)16-12(18(25)19(17)26)9-13(22-16)10(3)24;1-2-3-27-17(26)9-5-7-11(19-9)10-6(15(22)23)4-8(16(24)25)18-12(10)14(21)13(7)20;17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h4-5,8-9,22H,1-2,6-7H2,3H3;2,4-5,19H,1,3H2,(H,22,23)(H,24,25);1-2,15H,(H,19,20)(H,21,22)(H,23,24).

What are the key properties of bis(prop-2-enyl) 2-acetyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate;4,5-dioxo-2-prop-2-enoxycarbonyl-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid;4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid?

bis(prop-2-enyl) 2-acetyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate;4,5-dioxo-2-prop-2-enoxycarbonyl-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid;4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid has a molecular weight of 1108.85 g/mol, XLogP of 4.09, 15 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis(prop-2-enyl) 2-acetyl-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate;4,5-dioxo-2-prop-2-enoxycarbonyl-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylic acid;4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid is sourced from PubChem (CID 157479996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).