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

C24H20FNO5 — CID 3937660

IUPAC2-(2-fluorophenoxy)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)OCCOc1ccccc1F
InChIInChI=1S/C24H20FNO5/c25-19-10-1-2-11-20(19)30-14-15-31-21(27)12-5-13-26-23(28)17-8-3-6-16-7-4-9-18(22(16)17)24(26)29/h1-4,6-11H,5,12-15H2
InChIKeyZKYUVRQNUWFVNE-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.98
Rot. Bonds8

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

2-(2-fluorophenoxy)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (PubChem CID 3937660) has the molecular formula C24H20FNO5 and a molecular weight of 421.42 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.

Molecular Properties

Compound Name2-(2-fluorophenoxy)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
PubChem CID3937660
Molecular FormulaC24H20FNO5
Molecular Weight421.42 g/mol
Exact Mass421.13
IUPAC Name2-(2-fluorophenoxy)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)OCCOc1ccccc1F
InChIInChI=1S/C24H20FNO5/c25-19-10-1-2-11-20(19)30-14-15-31-21(27)12-5-13-26-23(28)17-8-3-6-16-7-4-9-18(22(16)17)24(26)29/h1-4,6-11H,5,12-15H2
InChIKeyZKYUVRQNUWFVNE-UHFFFAOYSA-N
XLogP3.98
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenoxy)ethyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9362967
2-[2-(2-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 934440
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143
(4-carbamoylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 27324165
[2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4280885
(2-oxo-2-piperidin-1-ylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3978976
(4-tert-butylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3508658
(2-amino-2-oxo-1-phenylethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 16581766
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 7184818
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4241941
sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 23680122
(2,5-dimethylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 7184898

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The IUPAC name of 2-(2-fluorophenoxy)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (CID 3937660) is 2-(2-fluorophenoxy)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.
What is the SMILES notation for 2-(2-fluorophenoxy)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The canonical SMILES for 2-(2-fluorophenoxy)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)OCCOc1ccccc1F.
What is the InChIKey of 2-(2-fluorophenoxy)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The InChIKey is ZKYUVRQNUWFVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO5/c25-19-10-1-2-11-20(19)30-14-15-31-21(27)12-5-13-26-23(28)17-8-3-6-16-7-4-9-18(22(16)17)24(26)29/h1-4,6-11H,5,12-15H2.
What are the key properties of 2-(2-fluorophenoxy)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
2-(2-fluorophenoxy)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate has a molecular weight of 421.42 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is sourced from PubChem (CID 3937660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).