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

C23H16ClN3O4 — CID 19117578

IUPAC5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
SMILESCc1c(C(=O)c2oc3ccc(Cl)cc3c2C)c(O)n(Cc2cccnc2)c(=O)c1C#N
InChIInChI=1S/C23H16ClN3O4/c1-12-17(9-25)22(29)27(11-14-4-3-7-26-10-14)23(30)19(12)20(28)21-13(2)16-8-15(24)5-6-18(16)31-21/h3-8,10,30H,11H2,1-2H3
InChIKeyCLWLOGGRRMDFCU-UHFFFAOYSA-N
MW433.85 g/mol
LogP4.12
Rot. Bonds4

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

5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (PubChem CID 19117578) has the molecular formula C23H16ClN3O4 and a molecular weight of 433.85 g/mol. Its IUPAC name is 5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
PubChem CID19117578
Molecular FormulaC23H16ClN3O4
Molecular Weight433.85 g/mol
Exact Mass433.08
IUPAC Name5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
SMILESCc1c(C(=O)c2oc3ccc(Cl)cc3c2C)c(O)n(Cc2cccnc2)c(=O)c1C#N
InChIInChI=1S/C23H16ClN3O4/c1-12-17(9-25)22(29)27(11-14-4-3-7-26-10-14)23(30)19(12)20(28)21-13(2)16-8-15(24)5-6-18(16)31-21/h3-8,10,30H,11H2,1-2H3
InChIKeyCLWLOGGRRMDFCU-UHFFFAOYSA-N
XLogP4.12
TPSA109.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
The IUPAC name of 5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (CID 19117578) is 5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is Cc1c(C(=O)c2oc3ccc(Cl)cc3c2C)c(O)n(Cc2cccnc2)c(=O)c1C#N.
What is the InChIKey of 5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
The InChIKey is CLWLOGGRRMDFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O4/c1-12-17(9-25)22(29)27(11-14-4-3-7-26-10-14)23(30)19(12)20(28)21-13(2)16-8-15(24)5-6-18(16)31-21/h3-8,10,30H,11H2,1-2H3.
What are the key properties of 5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 433.85 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19117578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).