5-(2-hydroxy-5-methylbenzoyl)-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile

C22H18N2O3 — CID 4300326

IUPAC5-(2-hydroxy-5-methylbenzoyl)-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
SMILESCc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(C(C)c3ccccc3)c2)c1
InChIInChI=1S/C22H18N2O3/c1-14-8-9-20(25)19(10-14)21(26)18-11-17(12-23)22(27)24(13-18)15(2)16-6-4-3-5-7-16/h3-11,13,15,25H,1-2H3
InChIKeyNSZNMFRBXOKLGO-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.57
Rot. Bonds4

About 5-(2-hydroxy-5-methylbenzoyl)-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile

5-(2-hydroxy-5-methylbenzoyl)-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile (PubChem CID 4300326) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 5-(2-hydroxy-5-methylbenzoyl)-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(2-hydroxy-5-methylbenzoyl)-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
PubChem CID4300326
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name5-(2-hydroxy-5-methylbenzoyl)-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
SMILESCc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(C(C)c3ccccc3)c2)c1
InChIInChI=1S/C22H18N2O3/c1-14-8-9-20(25)19(10-14)21(26)18-11-17(12-23)22(27)24(13-18)15(2)16-6-4-3-5-7-16/h3-11,13,15,25H,1-2H3
InChIKeyNSZNMFRBXOKLGO-UHFFFAOYSA-N
XLogP3.57
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-5-methylbenzoyl)-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
The IUPAC name of 5-(2-hydroxy-5-methylbenzoyl)-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile (CID 4300326) is 5-(2-hydroxy-5-methylbenzoyl)-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-(2-hydroxy-5-methylbenzoyl)-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-(2-hydroxy-5-methylbenzoyl)-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile is Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(C(C)c3ccccc3)c2)c1.
What is the InChIKey of 5-(2-hydroxy-5-methylbenzoyl)-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
The InChIKey is NSZNMFRBXOKLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-14-8-9-20(25)19(10-14)21(26)18-11-17(12-23)22(27)24(13-18)15(2)16-6-4-3-5-7-16/h3-11,13,15,25H,1-2H3.
What are the key properties of 5-(2-hydroxy-5-methylbenzoyl)-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile?
5-(2-hydroxy-5-methylbenzoyl)-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 358.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-5-methylbenzoyl)-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 4300326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).