1-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-5-methyl-3-pyridinyl]-5-methyl-3H-pyrrol-2-one

C21H22N2O3 — CID 158865661

IUPAC1-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-5-methyl-3-pyridinyl]-5-methyl-3H-pyrrol-2-one
SMILESCC1=CCC(=O)N1c1cnc(Oc2cccc3c2C(C)(C)CO3)c(C)c1
InChIInChI=1S/C21H22N2O3/c1-13-10-15(23-14(2)8-9-18(23)24)11-22-20(13)26-17-7-5-6-16-19(17)21(3,4)12-25-16/h5-8,10-11H,9,12H2,1-4H3
InChIKeyJBEUFYWGDRDBFV-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.49
Rot. Bonds3

About 1-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-5-methyl-3-pyridinyl]-5-methyl-3H-pyrrol-2-one

1-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-5-methyl-3-pyridinyl]-5-methyl-3H-pyrrol-2-one (PubChem CID 158865661) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-5-methyl-3-pyridinyl]-5-methyl-3H-pyrrol-2-one.

Molecular Properties

Compound Name1-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-5-methyl-3-pyridinyl]-5-methyl-3H-pyrrol-2-one
PubChem CID158865661
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name1-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-5-methyl-3-pyridinyl]-5-methyl-3H-pyrrol-2-one
SMILESCC1=CCC(=O)N1c1cnc(Oc2cccc3c2C(C)(C)CO3)c(C)c1
InChIInChI=1S/C21H22N2O3/c1-13-10-15(23-14(2)8-9-18(23)24)11-22-20(13)26-17-7-5-6-16-19(17)21(3,4)12-25-16/h5-8,10-11H,9,12H2,1-4H3
InChIKeyJBEUFYWGDRDBFV-UHFFFAOYSA-N
XLogP4.49
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-5-methyl-3-pyridinyl]-5-methyl-3H-pyrrol-2-one?
The IUPAC name of 1-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-5-methyl-3-pyridinyl]-5-methyl-3H-pyrrol-2-one (CID 158865661) is 1-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-5-methyl-3-pyridinyl]-5-methyl-3H-pyrrol-2-one.
What is the SMILES notation for 1-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-5-methyl-3-pyridinyl]-5-methyl-3H-pyrrol-2-one?
The canonical SMILES for 1-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-5-methyl-3-pyridinyl]-5-methyl-3H-pyrrol-2-one is CC1=CCC(=O)N1c1cnc(Oc2cccc3c2C(C)(C)CO3)c(C)c1.
What is the InChIKey of 1-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-5-methyl-3-pyridinyl]-5-methyl-3H-pyrrol-2-one?
The InChIKey is JBEUFYWGDRDBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-13-10-15(23-14(2)8-9-18(23)24)11-22-20(13)26-17-7-5-6-16-19(17)21(3,4)12-25-16/h5-8,10-11H,9,12H2,1-4H3.
What are the key properties of 1-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-5-methyl-3-pyridinyl]-5-methyl-3H-pyrrol-2-one?
1-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-5-methyl-3-pyridinyl]-5-methyl-3H-pyrrol-2-one has a molecular weight of 350.42 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-5-methyl-3-pyridinyl]-5-methyl-3H-pyrrol-2-one is sourced from PubChem (CID 158865661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).