1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)pyridine-3-carbonitrile

C22H26N2O5 — CID 19117251

IUPAC1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)pyridine-3-carbonitrile
SMILESCCCOc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(CCCOCC)c2O)cc1
InChIInChI=1S/C22H26N2O5/c1-4-12-29-17-9-7-16(8-10-17)20(25)19-15(3)18(14-23)21(26)24(22(19)27)11-6-13-28-5-2/h7-10,27H,4-6,11-13H2,1-3H3
InChIKeySQLKFSNPWAYOIH-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.18
Rot. Bonds10

About 1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)pyridine-3-carbonitrile

1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)pyridine-3-carbonitrile (PubChem CID 19117251) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)pyridine-3-carbonitrile
PubChem CID19117251
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)pyridine-3-carbonitrile
SMILESCCCOc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(CCCOCC)c2O)cc1
InChIInChI=1S/C22H26N2O5/c1-4-12-29-17-9-7-16(8-10-17)20(25)19-15(3)18(14-23)21(26)24(22(19)27)11-6-13-28-5-2/h7-10,27H,4-6,11-13H2,1-3H3
InChIKeySQLKFSNPWAYOIH-UHFFFAOYSA-N
XLogP3.18
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.18
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 1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)pyridine-3-carbonitrile?
The IUPAC name of 1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)pyridine-3-carbonitrile (CID 19117251) is 1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)pyridine-3-carbonitrile is CCCOc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(CCCOCC)c2O)cc1.
What is the InChIKey of 1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)pyridine-3-carbonitrile?
The InChIKey is SQLKFSNPWAYOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-4-12-29-17-9-7-16(8-10-17)20(25)19-15(3)18(14-23)21(26)24(22(19)27)11-6-13-28-5-2/h7-10,27H,4-6,11-13H2,1-3H3.
What are the key properties of 1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)pyridine-3-carbonitrile?
1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)pyridine-3-carbonitrile has a molecular weight of 398.46 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19117251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).