tris(prop-2-enyl) 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate

C23H18N2O8 — CID 3072837

IUPACtris(prop-2-enyl) 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
SMILESC=CCOC(=O)c1cc(C(=O)OCC=C)c2c(n1)C(=O)C(=O)c1cc(C(=O)OCC=C)[nH]c1-2
InChIInChI=1S/C23H18N2O8/c1-4-7-31-21(28)12-10-14(22(29)32-8-5-2)25-18-16(12)17-13(19(26)20(18)27)11-15(24-17)23(30)33-9-6-3/h4-6,10-11,24H,1-3,7-9H2
InChIKeyMXMHCKQBHHKBSK-UHFFFAOYSA-N
MW450.40 g/mol
LogP2.48
Rot. Bonds9

About tris(prop-2-enyl) 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate

tris(prop-2-enyl) 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate (PubChem CID 3072837) has the molecular formula C23H18N2O8 and a molecular weight of 450.40 g/mol. Its IUPAC name is tris(prop-2-enyl) 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate.

Molecular Properties

Compound Nametris(prop-2-enyl) 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
PubChem CID3072837
Molecular FormulaC23H18N2O8
Molecular Weight450.40 g/mol
Exact Mass450.11
IUPAC Nametris(prop-2-enyl) 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
SMILESC=CCOC(=O)c1cc(C(=O)OCC=C)c2c(n1)C(=O)C(=O)c1cc(C(=O)OCC=C)[nH]c1-2
InChIInChI=1S/C23H18N2O8/c1-4-7-31-21(28)12-10-14(22(29)32-8-5-2)25-18-16(12)17-13(19(26)20(18)27)11-15(24-17)23(30)33-9-6-3/h4-6,10-11,24H,1-3,7-9H2
InChIKeyMXMHCKQBHHKBSK-UHFFFAOYSA-N
XLogP2.48
TPSA141.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of tris(prop-2-enyl) 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate?
The IUPAC name of tris(prop-2-enyl) 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate (CID 3072837) is tris(prop-2-enyl) 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate.
What is the SMILES notation for tris(prop-2-enyl) 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate?
The canonical SMILES for tris(prop-2-enyl) 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate is C=CCOC(=O)c1cc(C(=O)OCC=C)c2c(n1)C(=O)C(=O)c1cc(C(=O)OCC=C)[nH]c1-2.
What is the InChIKey of tris(prop-2-enyl) 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate?
The InChIKey is MXMHCKQBHHKBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O8/c1-4-7-31-21(28)12-10-14(22(29)32-8-5-2)25-18-16(12)17-13(19(26)20(18)27)11-15(24-17)23(30)33-9-6-3/h4-6,10-11,24H,1-3,7-9H2.
What are the key properties of tris(prop-2-enyl) 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate?
tris(prop-2-enyl) 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate has a molecular weight of 450.40 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(prop-2-enyl) 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate is sourced from PubChem (CID 3072837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).