6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile

C22H20N2O5 — CID 19116448

IUPAC6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
SMILESCc1c(C(=O)c2oc3ccccc3c2C)c(O)n(CC2CCCO2)c(=O)c1C#N
InChIInChI=1S/C22H20N2O5/c1-12-16(10-23)21(26)24(11-14-6-5-9-28-14)22(27)18(12)19(25)20-13(2)15-7-3-4-8-17(15)29-20/h3-4,7-8,14,27H,5-6,9,11H2,1-2H3
InChIKeyWDBNPJOQEKOMEU-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.20
Rot. Bonds4

About 6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile

6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile (PubChem CID 19116448) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
PubChem CID19116448
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
SMILESCc1c(C(=O)c2oc3ccccc3c2C)c(O)n(CC2CCCO2)c(=O)c1C#N
InChIInChI=1S/C22H20N2O5/c1-12-16(10-23)21(26)24(11-14-6-5-9-28-14)22(27)18(12)19(25)20-13(2)15-7-3-4-8-17(15)29-20/h3-4,7-8,14,27H,5-6,9,11H2,1-2H3
InChIKeyWDBNPJOQEKOMEU-UHFFFAOYSA-N
XLogP3.20
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile (CID 19116448) is 6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile is Cc1c(C(=O)c2oc3ccccc3c2C)c(O)n(CC2CCCO2)c(=O)c1C#N.
What is the InChIKey of 6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?
The InChIKey is WDBNPJOQEKOMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-12-16(10-23)21(26)24(11-14-6-5-9-28-14)22(27)18(12)19(25)20-13(2)15-7-3-4-8-17(15)29-20/h3-4,7-8,14,27H,5-6,9,11H2,1-2H3.
What are the key properties of 6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?
6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 392.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19116448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).