6-bromo-1H-pyridin-2-one;ethyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]acetate;ethyl 2-[2-(2-propoxyethoxy)ethoxy]acetate

C31H48Br2N2O12 — CID 158625119

IUPAC6-bromo-1H-pyridin-2-one;ethyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]acetate;ethyl 2-[2-(2-propoxyethoxy)ethoxy]acetate
SMILESCCCOCCOCCOCC(=O)OCC.CCOC(=O)COCCOCCOCCOc1cccc(Br)n1.O=c1cccc(Br)[nH]1
InChIInChI=1S/C15H22BrNO6.C11H22O5.C5H4BrNO/c1-2-22-15(18)12-21-9-8-19-6-7-20-10-11-23-14-5-3-4-13(16)17-14;1-3-5-13-6-7-14-8-9-15-10-11(12)16-4-2;6-4-2-1-3-5(8)7-4/h3-5H,2,6-12H2,1H3;3-10H2,1-2H3;1-3H,(H,7,8)
InChIKeyHYMMBYKGIVFRIT-UHFFFAOYSA-N
MW800.53 g/mol
LogP3.98
Rot. Bonds24

About 6-bromo-1H-pyridin-2-one;ethyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]acetate;ethyl 2-[2-(2-propoxyethoxy)ethoxy]acetate

6-bromo-1H-pyridin-2-one;ethyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]acetate;ethyl 2-[2-(2-propoxyethoxy)ethoxy]acetate (PubChem CID 158625119) has the molecular formula C31H48Br2N2O12 and a molecular weight of 800.53 g/mol. Its IUPAC name is 6-bromo-1H-pyridin-2-one;ethyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]acetate;ethyl 2-[2-(2-propoxyethoxy)ethoxy]acetate.

Molecular Properties

Compound Name6-bromo-1H-pyridin-2-one;ethyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]acetate;ethyl 2-[2-(2-propoxyethoxy)ethoxy]acetate
PubChem CID158625119
Molecular FormulaC31H48Br2N2O12
Molecular Weight800.53 g/mol
Exact Mass798.16
IUPAC Name6-bromo-1H-pyridin-2-one;ethyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]acetate;ethyl 2-[2-(2-propoxyethoxy)ethoxy]acetate
SMILESCCCOCCOCCOCC(=O)OCC.CCOC(=O)COCCOCCOCCOc1cccc(Br)n1.O=c1cccc(Br)[nH]1
InChIInChI=1S/C15H22BrNO6.C11H22O5.C5H4BrNO/c1-2-22-15(18)12-21-9-8-19-6-7-20-10-11-23-14-5-3-4-13(16)17-14;1-3-5-13-6-7-14-8-9-15-10-11(12)16-4-2;6-4-2-1-3-5(8)7-4/h3-5H,2,6-12H2,1H3;3-10H2,1-2H3;1-3H,(H,7,8)
InChIKeyHYMMBYKGIVFRIT-UHFFFAOYSA-N
XLogP3.98
TPSA162.96 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-pyridin-2-one;ethyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]acetate;ethyl 2-[2-(2-propoxyethoxy)ethoxy]acetate?
The IUPAC name of 6-bromo-1H-pyridin-2-one;ethyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]acetate;ethyl 2-[2-(2-propoxyethoxy)ethoxy]acetate (CID 158625119) is 6-bromo-1H-pyridin-2-one;ethyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]acetate;ethyl 2-[2-(2-propoxyethoxy)ethoxy]acetate.
What is the SMILES notation for 6-bromo-1H-pyridin-2-one;ethyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]acetate;ethyl 2-[2-(2-propoxyethoxy)ethoxy]acetate?
The canonical SMILES for 6-bromo-1H-pyridin-2-one;ethyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]acetate;ethyl 2-[2-(2-propoxyethoxy)ethoxy]acetate is CCCOCCOCCOCC(=O)OCC.CCOC(=O)COCCOCCOCCOc1cccc(Br)n1.O=c1cccc(Br)[nH]1.
What is the InChIKey of 6-bromo-1H-pyridin-2-one;ethyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]acetate;ethyl 2-[2-(2-propoxyethoxy)ethoxy]acetate?
The InChIKey is HYMMBYKGIVFRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO6.C11H22O5.C5H4BrNO/c1-2-22-15(18)12-21-9-8-19-6-7-20-10-11-23-14-5-3-4-13(16)17-14;1-3-5-13-6-7-14-8-9-15-10-11(12)16-4-2;6-4-2-1-3-5(8)7-4/h3-5H,2,6-12H2,1H3;3-10H2,1-2H3;1-3H,(H,7,8).
What are the key properties of 6-bromo-1H-pyridin-2-one;ethyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]acetate;ethyl 2-[2-(2-propoxyethoxy)ethoxy]acetate?
6-bromo-1H-pyridin-2-one;ethyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]acetate;ethyl 2-[2-(2-propoxyethoxy)ethoxy]acetate has a molecular weight of 800.53 g/mol, XLogP of 3.98, 24 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-pyridin-2-one;ethyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]acetate;ethyl 2-[2-(2-propoxyethoxy)ethoxy]acetate is sourced from PubChem (CID 158625119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).