1-[[2-chloro-6-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-hydroxy-5-methylpyridin-2-one

C17H20ClNO3 — CID 135368612

IUPAC1-[[2-chloro-6-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-hydroxy-5-methylpyridin-2-one
SMILESCc1cn(Cc2c(Cl)cccc2OC(C)(C)C)c(=O)cc1O
InChIInChI=1S/C17H20ClNO3/c1-11-9-19(16(21)8-14(11)20)10-12-13(18)6-5-7-15(12)22-17(2,3)4/h5-9,20H,10H2,1-4H3
InChIKeyQBDYEMHUSGRYIF-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.74
Rot. Bonds3

About 1-[[2-chloro-6-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-hydroxy-5-methylpyridin-2-one

1-[[2-chloro-6-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-hydroxy-5-methylpyridin-2-one (PubChem CID 135368612) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 1-[[2-chloro-6-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-hydroxy-5-methylpyridin-2-one.

Molecular Properties

Compound Name1-[[2-chloro-6-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-hydroxy-5-methylpyridin-2-one
PubChem CID135368612
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name1-[[2-chloro-6-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-hydroxy-5-methylpyridin-2-one
SMILESCc1cn(Cc2c(Cl)cccc2OC(C)(C)C)c(=O)cc1O
InChIInChI=1S/C17H20ClNO3/c1-11-9-19(16(21)8-14(11)20)10-12-13(18)6-5-7-15(12)22-17(2,3)4/h5-9,20H,10H2,1-4H3
InChIKeyQBDYEMHUSGRYIF-UHFFFAOYSA-N
XLogP3.74
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-6-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-hydroxy-5-methylpyridin-2-one?
The IUPAC name of 1-[[2-chloro-6-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-hydroxy-5-methylpyridin-2-one (CID 135368612) is 1-[[2-chloro-6-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-hydroxy-5-methylpyridin-2-one.
What is the SMILES notation for 1-[[2-chloro-6-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-hydroxy-5-methylpyridin-2-one?
The canonical SMILES for 1-[[2-chloro-6-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-hydroxy-5-methylpyridin-2-one is Cc1cn(Cc2c(Cl)cccc2OC(C)(C)C)c(=O)cc1O.
What is the InChIKey of 1-[[2-chloro-6-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-hydroxy-5-methylpyridin-2-one?
The InChIKey is QBDYEMHUSGRYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-11-9-19(16(21)8-14(11)20)10-12-13(18)6-5-7-15(12)22-17(2,3)4/h5-9,20H,10H2,1-4H3.
What are the key properties of 1-[[2-chloro-6-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-hydroxy-5-methylpyridin-2-one?
1-[[2-chloro-6-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-hydroxy-5-methylpyridin-2-one has a molecular weight of 321.80 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-6-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-hydroxy-5-methylpyridin-2-one is sourced from PubChem (CID 135368612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).