5-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile

C20H17BrN2O4 — CID 19115304

IUPAC5-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
SMILESCCCn1c(O)c(C(=O)c2oc3ccc(Br)cc3c2C)c(C)c(C#N)c1=O
InChIInChI=1S/C20H17BrN2O4/c1-4-7-23-19(25)14(9-22)10(2)16(20(23)26)17(24)18-11(3)13-8-12(21)5-6-15(13)27-18/h5-6,8,26H,4,7H2,1-3H3
InChIKeyDCACZUPXBQLIJG-UHFFFAOYSA-N
MW429.27 g/mol
LogP4.19
Rot. Bonds4

About 5-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile

5-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 19115304) has the molecular formula C20H17BrN2O4 and a molecular weight of 429.27 g/mol. Its IUPAC name is 5-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
PubChem CID19115304
Molecular FormulaC20H17BrN2O4
Molecular Weight429.27 g/mol
Exact Mass428.04
IUPAC Name5-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
SMILESCCCn1c(O)c(C(=O)c2oc3ccc(Br)cc3c2C)c(C)c(C#N)c1=O
InChIInChI=1S/C20H17BrN2O4/c1-4-7-23-19(25)14(9-22)10(2)16(20(23)26)17(24)18-11(3)13-8-12(21)5-6-15(13)27-18/h5-6,8,26H,4,7H2,1-3H3
InChIKeyDCACZUPXBQLIJG-UHFFFAOYSA-N
XLogP4.19
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?
The IUPAC name of 5-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (CID 19115304) is 5-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.
What is the SMILES notation for 5-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?
The canonical SMILES for 5-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is CCCn1c(O)c(C(=O)c2oc3ccc(Br)cc3c2C)c(C)c(C#N)c1=O.
What is the InChIKey of 5-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?
The InChIKey is DCACZUPXBQLIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O4/c1-4-7-23-19(25)14(9-22)10(2)16(20(23)26)17(24)18-11(3)13-8-12(21)5-6-15(13)27-18/h5-6,8,26H,4,7H2,1-3H3.
What are the key properties of 5-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?
5-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 429.27 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 19115304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).