2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione

C25H32BNO7 — CID 122400709

IUPAC2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione
SMILESCOCCOCCOCCN1C(=O)c2cccc3c(B4OC(C)(C)C(C)(C)O4)ccc(c23)C1=O
InChIInChI=1S/C25H32BNO7/c1-24(2)25(3,4)34-26(33-24)20-10-9-19-21-17(20)7-6-8-18(21)22(28)27(23(19)29)11-12-31-15-16-32-14-13-30-5/h6-10H,11-16H2,1-5H3
InChIKeyNYKLMYIXRRZTCM-UHFFFAOYSA-N
MW469.34 g/mol
LogP2.41
Rot. Bonds10

About 2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione

2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 122400709) has the molecular formula C25H32BNO7 and a molecular weight of 469.34 g/mol. Its IUPAC name is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID122400709
Molecular FormulaC25H32BNO7
Molecular Weight469.34 g/mol
Exact Mass469.23
IUPAC Name2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione
SMILESCOCCOCCOCCN1C(=O)c2cccc3c(B4OC(C)(C)C(C)(C)O4)ccc(c23)C1=O
InChIInChI=1S/C25H32BNO7/c1-24(2)25(3,4)34-26(33-24)20-10-9-19-21-17(20)7-6-8-18(21)22(28)27(23(19)29)11-12-31-15-16-32-14-13-30-5/h6-10H,11-16H2,1-5H3
InChIKeyNYKLMYIXRRZTCM-UHFFFAOYSA-N
XLogP2.41
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione
CID 90271432
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-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate
CID 89309118
6-amino-2-[2-(2-prop-2-ynoxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione
CID 177308472
6-amino-2-[2-(2-hydroxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione
CID 90448631
2-(2-methoxyethyl)-6-propan-2-yloxybenzo[de]isoquinoline-1,3-dione
CID 59769093
6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-[6-[2-[2-[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione
CID 86275855
2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 12692562
2-(3-aminopropyl)-6-(2-methoxyethoxy)benzo[de]isoquinoline-1,3-dione
CID 71661976
2-[7,10-bis(2-methylphenyl)fluoranthen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155645850
2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-bromobenzo[de]isoquinoline-1,3-dione
CID 56654880
2-(3-methoxypropyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid
CID 14745999

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione (CID 122400709) is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione is COCCOCCOCCN1C(=O)c2cccc3c(B4OC(C)(C)C(C)(C)O4)ccc(c23)C1=O.
What is the InChIKey of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is NYKLMYIXRRZTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BNO7/c1-24(2)25(3,4)34-26(33-24)20-10-9-19-21-17(20)7-6-8-18(21)22(28)27(23(19)29)11-12-31-15-16-32-14-13-30-5/h6-10H,11-16H2,1-5H3.
What are the key properties of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione?
2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 469.34 g/mol, XLogP of 2.41, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 122400709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).