2-[4-[2-[2-[2-[2-[4-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]isoindole-1,3-dione

C31H43BrN2O9 — CID 166690607

IUPAC2-[4-[2-[2-[2-[2-[4-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCOCCOCCOCCOCCOCCCCOCCOc1ccc(Br)cn1
InChIInChI=1S/C31H43BrN2O9/c32-26-9-10-29(33-25-26)43-24-23-39-14-6-5-13-38-16-18-41-20-22-42-21-19-40-17-15-37-12-4-3-11-34-30(35)27-7-1-2-8-28(27)31(34)36/h1-2,7-10,25H,3-6,11-24H2
InChIKeyNHVHNGULOVJDQI-UHFFFAOYSA-N
MW667.59 g/mol
LogP4.18
Rot. Bonds26

About 2-[4-[2-[2-[2-[2-[4-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]isoindole-1,3-dione

2-[4-[2-[2-[2-[2-[4-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]isoindole-1,3-dione (PubChem CID 166690607) has the molecular formula C31H43BrN2O9 and a molecular weight of 667.59 g/mol. Its IUPAC name is 2-[4-[2-[2-[2-[2-[4-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[2-[2-[2-[2-[4-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]isoindole-1,3-dione
PubChem CID166690607
Molecular FormulaC31H43BrN2O9
Molecular Weight667.59 g/mol
Exact Mass666.22
IUPAC Name2-[4-[2-[2-[2-[2-[4-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCOCCOCCOCCOCCOCCCCOCCOc1ccc(Br)cn1
InChIInChI=1S/C31H43BrN2O9/c32-26-9-10-29(33-25-26)43-24-23-39-14-6-5-13-38-16-18-41-20-22-42-21-19-40-17-15-37-12-4-3-11-34-30(35)27-7-1-2-8-28(27)31(34)36/h1-2,7-10,25H,3-6,11-24H2
InChIKeyNHVHNGULOVJDQI-UHFFFAOYSA-N
XLogP4.18
TPSA114.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.59
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[2-[(5-bromo-2-pyridinyl)oxy]ethyl]isoindole-1,3-dione
CID 126469357
2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione
CID 155920684
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
5-bromo-2-[2-(3-methoxypropoxy)ethoxy]pyridine
CID 103179380
2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione
CID 155920686
2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 12692562
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[7-(2,2-dimethylpropoxy)heptyl]isoindole-1,3-dione
CID 139959344
2-[2-[2-(2-bromoethoxy)ethoxy]ethyl]isoindole-1,3-dione
CID 13028612
2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione
CID 68789192
2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione
CID 112788012
(4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 1303817

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[2-[2-[4-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[2-[2-[2-[2-[4-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]isoindole-1,3-dione (CID 166690607) is 2-[4-[2-[2-[2-[2-[4-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[2-[2-[2-[2-[4-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[2-[2-[2-[2-[4-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCOCCOCCOCCOCCOCCCCOCCOc1ccc(Br)cn1.
What is the InChIKey of 2-[4-[2-[2-[2-[2-[4-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]isoindole-1,3-dione?
The InChIKey is NHVHNGULOVJDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43BrN2O9/c32-26-9-10-29(33-25-26)43-24-23-39-14-6-5-13-38-16-18-41-20-22-42-21-19-40-17-15-37-12-4-3-11-34-30(35)27-7-1-2-8-28(27)31(34)36/h1-2,7-10,25H,3-6,11-24H2.
What are the key properties of 2-[4-[2-[2-[2-[2-[4-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]isoindole-1,3-dione?
2-[4-[2-[2-[2-[2-[4-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]isoindole-1,3-dione has a molecular weight of 667.59 g/mol, XLogP of 4.18, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[2-[2-[4-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]butyl]isoindole-1,3-dione is sourced from PubChem (CID 166690607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).