ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

C18H17NO4 — CID 3142998

IUPACethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESCCOC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C18H17NO4/c1-2-23-15(20)10-5-11-19-17(21)13-8-3-6-12-7-4-9-14(16(12)13)18(19)22/h3-4,6-9H,2,5,10-11H2,1H3
InChIKeyGPSQYFSWXQQJIQ-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.78
Rot. Bonds5

About ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (PubChem CID 3142998) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
PubChem CID3142998
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Nameethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESCCOC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C18H17NO4/c1-2-23-15(20)10-5-11-19-17(21)13-8-3-6-12-7-4-9-14(16(12)13)18(19)22/h3-4,6-9H,2,5,10-11H2,1H3
InChIKeyGPSQYFSWXQQJIQ-UHFFFAOYSA-N
XLogP2.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 2120
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CID 3130863
2-Benzyl-1H-benzo(de)isoquinoline-1,3(2H)-dione
CID 267579
2-(3-Dimethylamino-propyl)-benzo[de]isoquinoline-1,3-dione
CID 2834616
Azonafide
CID 9948896
Ethyl 6-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoate
CID 2834390
2-Naphthalimidoethyl alcohol
CID 223681
2-(5-Selenocyanato-pentyl)-benzo[de]isoquinoline 1,3-dione
CID 11983313
Naphthalen-1-yl(piperidin-1-yl)methanone
CID 229390
2-(2-Oxolanylmethyl)benzo[de]isoquinoline-1,3-dione
CID 305330

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The IUPAC name of ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (CID 3142998) is ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.
What is the SMILES notation for ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The canonical SMILES for ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is CCOC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The InChIKey is GPSQYFSWXQQJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-23-15(20)10-5-11-19-17(21)13-8-3-6-12-7-4-9-14(16(12)13)18(19)22/h3-4,6-9H,2,5,10-11H2,1H3.
What are the key properties of ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate has a molecular weight of 311.34 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is sourced from PubChem (CID 3142998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).