5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile

C22H22N2O5 — CID 19117186

IUPAC5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCOCCCn1c(O)c(C(=O)c2oc3ccc(C)cc3c2C)c(C)c(C#N)c1=O
InChIInChI=1S/C22H22N2O5/c1-12-6-7-17-15(10-12)14(3)20(29-17)19(25)18-13(2)16(11-23)21(26)24(22(18)27)8-5-9-28-4/h6-7,10,27H,5,8-9H2,1-4H3
InChIKeyHCONJBFXXCLNKL-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.36
Rot. Bonds6

About 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile

5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19117186) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19117186
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCOCCCn1c(O)c(C(=O)c2oc3ccc(C)cc3c2C)c(C)c(C#N)c1=O
InChIInChI=1S/C22H22N2O5/c1-12-6-7-17-15(10-12)14(3)20(29-17)19(25)18-13(2)16(11-23)21(26)24(22(18)27)8-5-9-28-4/h6-7,10,27H,5,8-9H2,1-4H3
InChIKeyHCONJBFXXCLNKL-UHFFFAOYSA-N
XLogP3.36
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile (CID 19117186) is 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile is COCCCn1c(O)c(C(=O)c2oc3ccc(C)cc3c2C)c(C)c(C#N)c1=O.
What is the InChIKey of 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is HCONJBFXXCLNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-12-6-7-17-15(10-12)14(3)20(29-17)19(25)18-13(2)16(11-23)21(26)24(22(18)27)8-5-9-28-4/h6-7,10,27H,5,8-9H2,1-4H3.
What are the key properties of 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?
5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 394.43 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).