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

C25H24BrFN2O6 — CID 158933832

IUPAC2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C(=O)CCC(O)c2ccc(OC)c(-c3ccc(F)c(Br)c3)n2)ccc1OCC(N)=O
InChIInChI=1S/C25H24BrFN2O6/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/h3-6,9-12,20,31H,7-8,13H2,1-2H3,(H2,28,32)
InChIKeyOWMQQJTUNHFEIM-UHFFFAOYSA-N
MW547.38 g/mol
LogP4.23
Rot. Bonds11

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

2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide (PubChem CID 158933832) has the molecular formula C25H24BrFN2O6 and a molecular weight of 547.38 g/mol. Its IUPAC name is 2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide
PubChem CID158933832
Molecular FormulaC25H24BrFN2O6
Molecular Weight547.38 g/mol
Exact Mass546.08
IUPAC Name2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C(=O)CCC(O)c2ccc(OC)c(-c3ccc(F)c(Br)c3)n2)ccc1OCC(N)=O
InChIInChI=1S/C25H24BrFN2O6/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/h3-6,9-12,20,31H,7-8,13H2,1-2H3,(H2,28,32)
InChIKeyOWMQQJTUNHFEIM-UHFFFAOYSA-N
XLogP4.23
TPSA120.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.38
LogP ≤ 54.23
H-Bond Donors ≤ 52
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-hydroxybutanoyl]-2-methoxyphenoxy]acetamide?
The IUPAC name of 2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide (CID 158933832) is 2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-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-hydroxybutanoyl]-2-methoxyphenoxy]acetamide?
The InChIKey is OWMQQJTUNHFEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrFN2O6/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/h3-6,9-12,20,31H,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-hydroxybutanoyl]-2-methoxyphenoxy]acetamide?
2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxybutanoyl]-2-methoxyphenoxy]acetamide has a molecular weight of 547.38 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 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-hydroxybutanoyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 158933832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).