1-benzyl-5-(2-hydroxy-5-methoxybenzoyl)-2-oxopyridine-3-carbonitrile

C21H16N2O4 — CID 2368057

IUPAC1-benzyl-5-(2-hydroxy-5-methoxybenzoyl)-2-oxopyridine-3-carbonitrile
SMILESCOc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(Cc3ccccc3)c2)c1
InChIInChI=1S/C21H16N2O4/c1-27-17-7-8-19(24)18(10-17)20(25)16-9-15(11-22)21(26)23(13-16)12-14-5-3-2-4-6-14/h2-10,13,24H,12H2,1H3
InChIKeySLBLDMBDSQVTRZ-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.71
Rot. Bonds5

About 1-benzyl-5-(2-hydroxy-5-methoxybenzoyl)-2-oxopyridine-3-carbonitrile

1-benzyl-5-(2-hydroxy-5-methoxybenzoyl)-2-oxopyridine-3-carbonitrile (PubChem CID 2368057) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 1-benzyl-5-(2-hydroxy-5-methoxybenzoyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-5-(2-hydroxy-5-methoxybenzoyl)-2-oxopyridine-3-carbonitrile
PubChem CID2368057
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name1-benzyl-5-(2-hydroxy-5-methoxybenzoyl)-2-oxopyridine-3-carbonitrile
SMILESCOc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(Cc3ccccc3)c2)c1
InChIInChI=1S/C21H16N2O4/c1-27-17-7-8-19(24)18(10-17)20(25)16-9-15(11-22)21(26)23(13-16)12-14-5-3-2-4-6-14/h2-10,13,24H,12H2,1H3
InChIKeySLBLDMBDSQVTRZ-UHFFFAOYSA-N
XLogP2.71
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(2-hydroxy-5-methoxybenzoyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-benzyl-5-(2-hydroxy-5-methoxybenzoyl)-2-oxopyridine-3-carbonitrile (CID 2368057) is 1-benzyl-5-(2-hydroxy-5-methoxybenzoyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-benzyl-5-(2-hydroxy-5-methoxybenzoyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-benzyl-5-(2-hydroxy-5-methoxybenzoyl)-2-oxopyridine-3-carbonitrile is COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(Cc3ccccc3)c2)c1.
What is the InChIKey of 1-benzyl-5-(2-hydroxy-5-methoxybenzoyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is SLBLDMBDSQVTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-27-17-7-8-19(24)18(10-17)20(25)16-9-15(11-22)21(26)23(13-16)12-14-5-3-2-4-6-14/h2-10,13,24H,12H2,1H3.
What are the key properties of 1-benzyl-5-(2-hydroxy-5-methoxybenzoyl)-2-oxopyridine-3-carbonitrile?
1-benzyl-5-(2-hydroxy-5-methoxybenzoyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 360.37 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(2-hydroxy-5-methoxybenzoyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 2368057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).