ethyl 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoate

C20H21NO4 — CID 2834390

IUPACethyl 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoate
SMILESCCOC(=O)CCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C20H21NO4/c1-2-25-17(22)12-4-3-5-13-21-19(23)15-10-6-8-14-9-7-11-16(18(14)15)20(21)24/h6-11H,2-5,12-13H2,1H3
InChIKeyLKTNERYONFVSNC-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.56
Rot. Bonds7

About ethyl 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoate

ethyl 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoate (PubChem CID 2834390) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is ethyl 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoate.

Molecular Properties

Compound Nameethyl 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoate
PubChem CID2834390
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Nameethyl 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoate
SMILESCCOC(=O)CCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C20H21NO4/c1-2-25-17(22)12-4-3-5-13-21-19(23)15-10-6-8-14-9-7-11-16(18(14)15)20(21)24/h6-11H,2-5,12-13H2,1H3
InChIKeyLKTNERYONFVSNC-UHFFFAOYSA-N
XLogP3.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoate?
The IUPAC name of ethyl 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoate (CID 2834390) is ethyl 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoate.
What is the SMILES notation for ethyl 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoate?
The canonical SMILES for ethyl 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoate is CCOC(=O)CCCCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of ethyl 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoate?
The InChIKey is LKTNERYONFVSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-2-25-17(22)12-4-3-5-13-21-19(23)15-10-6-8-14-9-7-11-16(18(14)15)20(21)24/h6-11H,2-5,12-13H2,1H3.
What are the key properties of ethyl 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoate?
ethyl 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoate has a molecular weight of 339.39 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoate is sourced from PubChem (CID 2834390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).