2-(4-ethoxycarbonylphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid

C22H15NO6 — CID 1107051

IUPAC2-(4-ethoxycarbonylphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
SMILESCCOC(=O)c1ccc(N2C(=O)c3cccc4c(C(=O)O)ccc(c34)C2=O)cc1
InChIInChI=1S/C22H15NO6/c1-2-29-22(28)12-6-8-13(9-7-12)23-19(24)16-5-3-4-14-15(21(26)27)10-11-17(18(14)16)20(23)25/h3-11H,2H2,1H3,(H,26,27)
InChIKeyHKWLTKVQSQHYHO-UHFFFAOYSA-N
MW389.36 g/mol
LogP3.52
Rot. Bonds4

About 2-(4-ethoxycarbonylphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid

2-(4-ethoxycarbonylphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid (PubChem CID 1107051) has the molecular formula C22H15NO6 and a molecular weight of 389.36 g/mol. Its IUPAC name is 2-(4-ethoxycarbonylphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethoxycarbonylphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
PubChem CID1107051
Molecular FormulaC22H15NO6
Molecular Weight389.36 g/mol
Exact Mass389.09
IUPAC Name2-(4-ethoxycarbonylphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
SMILESCCOC(=O)c1ccc(N2C(=O)c3cccc4c(C(=O)O)ccc(c34)C2=O)cc1
InChIInChI=1S/C22H15NO6/c1-2-29-22(28)12-6-8-13(9-7-12)23-19(24)16-5-3-4-14-15(21(26)27)10-11-17(18(14)16)20(23)25/h3-11H,2H2,1H3,(H,26,27)
InChIKeyHKWLTKVQSQHYHO-UHFFFAOYSA-N
XLogP3.52
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxycarbonylphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
The IUPAC name of 2-(4-ethoxycarbonylphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid (CID 1107051) is 2-(4-ethoxycarbonylphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid.
What is the SMILES notation for 2-(4-ethoxycarbonylphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
The canonical SMILES for 2-(4-ethoxycarbonylphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid is CCOC(=O)c1ccc(N2C(=O)c3cccc4c(C(=O)O)ccc(c34)C2=O)cc1.
What is the InChIKey of 2-(4-ethoxycarbonylphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
The InChIKey is HKWLTKVQSQHYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO6/c1-2-29-22(28)12-6-8-13(9-7-12)23-19(24)16-5-3-4-14-15(21(26)27)10-11-17(18(14)16)20(23)25/h3-11H,2H2,1H3,(H,26,27).
What are the key properties of 2-(4-ethoxycarbonylphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
2-(4-ethoxycarbonylphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid has a molecular weight of 389.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxycarbonylphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 1107051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).