2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethylphosphonic acid

C18H20NO7P — CID 178103781

IUPAC2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethylphosphonic acid
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCOCCOCCP(=O)(O)O
InChIInChI=1S/C18H20NO7P/c20-17-14-5-1-3-13-4-2-6-15(16(13)14)18(21)19(17)7-8-25-9-10-26-11-12-27(22,23)24/h1-6H,7-12H2,(H2,22,23,24)
InChIKeyJKQVYYXFMXTBQP-UHFFFAOYSA-N
MW393.33 g/mol
LogP1.65
Rot. Bonds9

About 2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethylphosphonic acid

2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethylphosphonic acid (PubChem CID 178103781) has the molecular formula C18H20NO7P and a molecular weight of 393.33 g/mol. Its IUPAC name is 2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethylphosphonic acid.

Molecular Properties

Compound Name2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethylphosphonic acid
PubChem CID178103781
Molecular FormulaC18H20NO7P
Molecular Weight393.33 g/mol
Exact Mass393.10
IUPAC Name2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethylphosphonic acid
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCOCCOCCP(=O)(O)O
InChIInChI=1S/C18H20NO7P/c20-17-14-5-1-3-13-4-2-6-15(16(13)14)18(21)19(17)7-8-25-9-10-26-11-12-27(22,23)24/h1-6H,7-12H2,(H2,22,23,24)
InChIKeyJKQVYYXFMXTBQP-UHFFFAOYSA-N
XLogP1.65
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethanesulfonic acid
CID 178103850
2-[2-[2-[2-(2-phenothiazin-10-ylethoxy)ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione
CID 102179245
2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 12692562
1-[2-(2-aminoethoxy)ethyl]benzo[cd]indol-2-one
CID 103482297
6,13-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 102139603
2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione
CID 53348110
2-[2-(2-hydroxyethoxy)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 59769109
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109
sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 23680122
2-[2-[2-(2-bromoethoxy)ethoxy]ethyl]isoindole-1,3-dione
CID 13028612
2-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]isoindole-1,3-dione
CID 156773068
2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 155179726

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethylphosphonic acid?
The IUPAC name of 2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethylphosphonic acid (CID 178103781) is 2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethylphosphonic acid.
What is the SMILES notation for 2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethylphosphonic acid?
The canonical SMILES for 2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethylphosphonic acid is O=C1c2cccc3cccc(c23)C(=O)N1CCOCCOCCP(=O)(O)O.
What is the InChIKey of 2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethylphosphonic acid?
The InChIKey is JKQVYYXFMXTBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20NO7P/c20-17-14-5-1-3-13-4-2-6-15(16(13)14)18(21)19(17)7-8-25-9-10-26-11-12-27(22,23)24/h1-6H,7-12H2,(H2,22,23,24).
What are the key properties of 2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethylphosphonic acid?
2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethylphosphonic acid has a molecular weight of 393.33 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethylphosphonic acid is sourced from PubChem (CID 178103781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).