(1R)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]butan-2-one

C21H20N2O3 — CID 121354470

IUPAC(1R)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]butan-2-one
SMILESCCC(=O)[C@H](O)c1cccc(-c2ccc(Oc3ccc(C)cn3)cc2)n1
InChIInChI=1S/C21H20N2O3/c1-3-19(24)21(25)18-6-4-5-17(23-18)15-8-10-16(11-9-15)26-20-12-7-14(2)13-22-20/h4-13,21,25H,3H2,1-2H3/t21-/m1/s1
InChIKeyHEFNTDIJHXTZMP-OAQYLSRUSA-N
MW348.40 g/mol
LogP4.26
Rot. Bonds6

About (1R)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]butan-2-one

(1R)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]butan-2-one (PubChem CID 121354470) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (1R)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]butan-2-one.

Molecular Properties

Compound Name(1R)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]butan-2-one
PubChem CID121354470
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(1R)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]butan-2-one
SMILESCCC(=O)[C@H](O)c1cccc(-c2ccc(Oc3ccc(C)cn3)cc2)n1
InChIInChI=1S/C21H20N2O3/c1-3-19(24)21(25)18-6-4-5-17(23-18)15-8-10-16(11-9-15)26-20-12-7-14(2)13-22-20/h4-13,21,25H,3H2,1-2H3/t21-/m1/s1
InChIKeyHEFNTDIJHXTZMP-OAQYLSRUSA-N
XLogP4.26
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]butan-2-one?
The IUPAC name of (1R)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]butan-2-one (CID 121354470) is (1R)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]butan-2-one.
What is the SMILES notation for (1R)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]butan-2-one?
The canonical SMILES for (1R)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]butan-2-one is CCC(=O)[C@H](O)c1cccc(-c2ccc(Oc3ccc(C)cn3)cc2)n1.
What is the InChIKey of (1R)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]butan-2-one?
The InChIKey is HEFNTDIJHXTZMP-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-3-19(24)21(25)18-6-4-5-17(23-18)15-8-10-16(11-9-15)26-20-12-7-14(2)13-22-20/h4-13,21,25H,3H2,1-2H3/t21-/m1/s1.
What are the key properties of (1R)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]butan-2-one?
(1R)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]butan-2-one has a molecular weight of 348.40 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-hydroxy-1-[6-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]-2-pyridinyl]butan-2-one is sourced from PubChem (CID 121354470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).