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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Related Compounds

(4E)-5-(4-chlorophenyl)-4-[hydroxy(5-methylfuran-2-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2912191
4-(1-benzofuran-2-ylcarbonyl)-3-hydroxy-1-(2-phenylethyl)-5-(4-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one
CID 2945586
1-[(5-Chloro-3-methyl-1-benzofuran-2-yl)carbonyl]-4-(2-pyridin-2-ylethyl)piperazine
CID 17012461
5-chloro-3-methyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
CID 71457349
4-(benzofuran-2-carbonyl)-1-(2-(diethylamino)ethyl)-3-hydroxy-5-(pyridin-3-yl)-1H-pyrrol-2(5H)-one
CID 661079
(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy(5-methylfuran-2-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2913046
(E)-1-(1-benzofuran-2-yl)-3-[1-[(2,3-dichlorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-en-1-one chloride
CID 122195631
(2S)-2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 6547222
4-(benzofuran-2-carbonyl)-1-(3-(dimethylamino)propyl)-3-hydroxy-5-(pyridin-3-yl)-1H-pyrrol-2(5H)-one
CID 3335106
6-Chlorobenzofuro[2,3-b]pyridine
CID 12375331
(2S)-3-(1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 6996687
7-chloro-N,3-dimethyl-N-(2-pyridin-2-ylethyl)-1-benzofuran-2-carboxamide
CID 78796470

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).