4-hydroxy-3,5-dimethyl-6-(5-piperidin-4-yl-1-benzofuran-2-yl)pyran-2-one

C20H21NO4 — CID 54682765

IUPAC4-hydroxy-3,5-dimethyl-6-(5-piperidin-4-yl-1-benzofuran-2-yl)pyran-2-one
SMILESCc1c(-c2cc3cc(C4CCNCC4)ccc3o2)oc(=O)c(C)c1O
InChIInChI=1S/C20H21NO4/c1-11-18(22)12(2)20(23)25-19(11)17-10-15-9-14(3-4-16(15)24-17)13-5-7-21-8-6-13/h3-4,9-10,13,21-22H,5-8H2,1-2H3
InChIKeyAWRNYMOFZZQVOH-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.84
Rot. Bonds2

About 4-hydroxy-3,5-dimethyl-6-(5-piperidin-4-yl-1-benzofuran-2-yl)pyran-2-one

4-hydroxy-3,5-dimethyl-6-(5-piperidin-4-yl-1-benzofuran-2-yl)pyran-2-one (PubChem CID 54682765) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethyl-6-(5-piperidin-4-yl-1-benzofuran-2-yl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3,5-dimethyl-6-(5-piperidin-4-yl-1-benzofuran-2-yl)pyran-2-one
PubChem CID54682765
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name4-hydroxy-3,5-dimethyl-6-(5-piperidin-4-yl-1-benzofuran-2-yl)pyran-2-one
SMILESCc1c(-c2cc3cc(C4CCNCC4)ccc3o2)oc(=O)c(C)c1O
InChIInChI=1S/C20H21NO4/c1-11-18(22)12(2)20(23)25-19(11)17-10-15-9-14(3-4-16(15)24-17)13-5-7-21-8-6-13/h3-4,9-10,13,21-22H,5-8H2,1-2H3
InChIKeyAWRNYMOFZZQVOH-UHFFFAOYSA-N
XLogP3.84
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5-dimethyl-6-(5-piperidin-4-yl-1-benzofuran-2-yl)pyran-2-one?
The IUPAC name of 4-hydroxy-3,5-dimethyl-6-(5-piperidin-4-yl-1-benzofuran-2-yl)pyran-2-one (CID 54682765) is 4-hydroxy-3,5-dimethyl-6-(5-piperidin-4-yl-1-benzofuran-2-yl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-3,5-dimethyl-6-(5-piperidin-4-yl-1-benzofuran-2-yl)pyran-2-one?
The canonical SMILES for 4-hydroxy-3,5-dimethyl-6-(5-piperidin-4-yl-1-benzofuran-2-yl)pyran-2-one is Cc1c(-c2cc3cc(C4CCNCC4)ccc3o2)oc(=O)c(C)c1O.
What is the InChIKey of 4-hydroxy-3,5-dimethyl-6-(5-piperidin-4-yl-1-benzofuran-2-yl)pyran-2-one?
The InChIKey is AWRNYMOFZZQVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-11-18(22)12(2)20(23)25-19(11)17-10-15-9-14(3-4-16(15)24-17)13-5-7-21-8-6-13/h3-4,9-10,13,21-22H,5-8H2,1-2H3.
What are the key properties of 4-hydroxy-3,5-dimethyl-6-(5-piperidin-4-yl-1-benzofuran-2-yl)pyran-2-one?
4-hydroxy-3,5-dimethyl-6-(5-piperidin-4-yl-1-benzofuran-2-yl)pyran-2-one has a molecular weight of 339.39 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5-dimethyl-6-(5-piperidin-4-yl-1-benzofuran-2-yl)pyran-2-one is sourced from PubChem (CID 54682765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).