2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide

C25H22BrFN2O6 — CID 159193602

IUPAC2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3ccc(F)c(Br)c3)n2)ccc1OCC(N)=O
InChIInChI=1S/C25H22BrFN2O6/c1-33-22-10-6-18(29-25(22)15-3-5-17(27)16(26)11-15)20(31)8-7-19(30)14-4-9-21(23(12-14)34-2)35-13-24(28)32/h3-6,9-12H,7-8,13H2,1-2H3,(H2,28,32)
InChIKeyIJMPZZYTXUUEQT-UHFFFAOYSA-N
MW545.36 g/mol
LogP4.38
Rot. Bonds11

About 2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide

2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide (PubChem CID 159193602) has the molecular formula C25H22BrFN2O6 and a molecular weight of 545.36 g/mol. Its IUPAC name is 2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide
PubChem CID159193602
Molecular FormulaC25H22BrFN2O6
Molecular Weight545.36 g/mol
Exact Mass544.06
IUPAC Name2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3ccc(F)c(Br)c3)n2)ccc1OCC(N)=O
InChIInChI=1S/C25H22BrFN2O6/c1-33-22-10-6-18(29-25(22)15-3-5-17(27)16(26)11-15)20(31)8-7-19(30)14-4-9-21(23(12-14)34-2)35-13-24(28)32/h3-6,9-12H,7-8,13H2,1-2H3,(H2,28,32)
InChIKeyIJMPZZYTXUUEQT-UHFFFAOYSA-N
XLogP4.38
TPSA117.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.36
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide?
The IUPAC name of 2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide (CID 159193602) is 2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide is COc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3ccc(F)c(Br)c3)n2)ccc1OCC(N)=O.
What is the InChIKey of 2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide?
The InChIKey is IJMPZZYTXUUEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrFN2O6/c1-33-22-10-6-18(29-25(22)15-3-5-17(27)16(26)11-15)20(31)8-7-19(30)14-4-9-21(23(12-14)34-2)35-13-24(28)32/h3-6,9-12H,7-8,13H2,1-2H3,(H2,28,32).
What are the key properties of 2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide?
2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide has a molecular weight of 545.36 g/mol, XLogP of 4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-oxobutanoyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 159193602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).