tert-butyl 3-[2-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C19H29Br2NO8 — CID 123132050

IUPACtert-butyl 3-[2-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCOCCOCCN1C(=O)C(Br)=C(Br)C1=O
InChIInChI=1S/C19H29Br2NO8/c1-19(2,3)30-14(23)4-6-26-8-10-28-12-13-29-11-9-27-7-5-22-17(24)15(20)16(21)18(22)25/h4-13H2,1-3H3
InChIKeyJOTPXNOGHQCGCY-UHFFFAOYSA-N
MW559.25 g/mol
LogP2.15
Rot. Bonds15

About tert-butyl 3-[2-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 123132050) has the molecular formula C19H29Br2NO8 and a molecular weight of 559.25 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID123132050
Molecular FormulaC19H29Br2NO8
Molecular Weight559.25 g/mol
Exact Mass557.03
IUPAC Nametert-butyl 3-[2-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCOCCOCCN1C(=O)C(Br)=C(Br)C1=O
InChIInChI=1S/C19H29Br2NO8/c1-19(2,3)30-14(23)4-6-26-8-10-28-12-13-29-11-9-27-7-5-22-17(24)15(20)16(21)18(22)25/h4-13H2,1-3H3
InChIKeyJOTPXNOGHQCGCY-UHFFFAOYSA-N
XLogP2.15
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.25
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 123132050) is tert-butyl 3-[2-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCOCCOCCOCCN1C(=O)C(Br)=C(Br)C1=O.
What is the InChIKey of tert-butyl 3-[2-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is JOTPXNOGHQCGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29Br2NO8/c1-19(2,3)30-14(23)4-6-26-8-10-28-12-13-29-11-9-27-7-5-22-17(24)15(20)16(21)18(22)25/h4-13H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
tert-butyl 3-[2-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 559.25 g/mol, XLogP of 2.15, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 123132050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).