6-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-3-methyl-2-pyridin-2-yl-2H-pyran-5-one

C20H20ClNO3 — CID 23510831

IUPAC6-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-3-methyl-2-pyridin-2-yl-2H-pyran-5-one
SMILESCCc1cc(C)cc(Cl)c1C1OC(c2ccccn2)C(C)=C(O)C1=O
InChIInChI=1S/C20H20ClNO3/c1-4-13-9-11(2)10-14(21)16(13)20-18(24)17(23)12(3)19(25-20)15-7-5-6-8-22-15/h5-10,19-20,23H,4H2,1-3H3
InChIKeyZEEMTJWUIUACNK-UHFFFAOYSA-N
MW357.84 g/mol
LogP4.82
Rot. Bonds3

About 6-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-3-methyl-2-pyridin-2-yl-2H-pyran-5-one

6-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-3-methyl-2-pyridin-2-yl-2H-pyran-5-one (PubChem CID 23510831) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is 6-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-3-methyl-2-pyridin-2-yl-2H-pyran-5-one.

Molecular Properties

Compound Name6-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-3-methyl-2-pyridin-2-yl-2H-pyran-5-one
PubChem CID23510831
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC Name6-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-3-methyl-2-pyridin-2-yl-2H-pyran-5-one
SMILESCCc1cc(C)cc(Cl)c1C1OC(c2ccccn2)C(C)=C(O)C1=O
InChIInChI=1S/C20H20ClNO3/c1-4-13-9-11(2)10-14(21)16(13)20-18(24)17(23)12(3)19(25-20)15-7-5-6-8-22-15/h5-10,19-20,23H,4H2,1-3H3
InChIKeyZEEMTJWUIUACNK-UHFFFAOYSA-N
XLogP4.82
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-3-methyl-2-pyridin-2-yl-2H-pyran-5-one?
The IUPAC name of 6-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-3-methyl-2-pyridin-2-yl-2H-pyran-5-one (CID 23510831) is 6-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-3-methyl-2-pyridin-2-yl-2H-pyran-5-one.
What is the SMILES notation for 6-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-3-methyl-2-pyridin-2-yl-2H-pyran-5-one?
The canonical SMILES for 6-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-3-methyl-2-pyridin-2-yl-2H-pyran-5-one is CCc1cc(C)cc(Cl)c1C1OC(c2ccccn2)C(C)=C(O)C1=O.
What is the InChIKey of 6-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-3-methyl-2-pyridin-2-yl-2H-pyran-5-one?
The InChIKey is ZEEMTJWUIUACNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-4-13-9-11(2)10-14(21)16(13)20-18(24)17(23)12(3)19(25-20)15-7-5-6-8-22-15/h5-10,19-20,23H,4H2,1-3H3.
What are the key properties of 6-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-3-methyl-2-pyridin-2-yl-2H-pyran-5-one?
6-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-3-methyl-2-pyridin-2-yl-2H-pyran-5-one has a molecular weight of 357.84 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-3-methyl-2-pyridin-2-yl-2H-pyran-5-one is sourced from PubChem (CID 23510831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).