5-(5-bromo-2-hydroxybenzoyl)-1-(4-ethylphenyl)-2-oxopyridine-3-carbonitrile

C21H15BrN2O3 — CID 4026658

IUPAC5-(5-bromo-2-hydroxybenzoyl)-1-(4-ethylphenyl)-2-oxopyridine-3-carbonitrile
SMILESCCc1ccc(-n2cc(C(=O)c3cc(Br)ccc3O)cc(C#N)c2=O)cc1
InChIInChI=1S/C21H15BrN2O3/c1-2-13-3-6-17(7-4-13)24-12-15(9-14(11-23)21(24)27)20(26)18-10-16(22)5-8-19(18)25/h3-10,12,25H,2H2,1H3
InChIKeyHCHXGBZPUSCAGM-UHFFFAOYSA-N
MW423.27 g/mol
LogP3.97
Rot. Bonds4

About 5-(5-bromo-2-hydroxybenzoyl)-1-(4-ethylphenyl)-2-oxopyridine-3-carbonitrile

5-(5-bromo-2-hydroxybenzoyl)-1-(4-ethylphenyl)-2-oxopyridine-3-carbonitrile (PubChem CID 4026658) has the molecular formula C21H15BrN2O3 and a molecular weight of 423.27 g/mol. Its IUPAC name is 5-(5-bromo-2-hydroxybenzoyl)-1-(4-ethylphenyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(5-bromo-2-hydroxybenzoyl)-1-(4-ethylphenyl)-2-oxopyridine-3-carbonitrile
PubChem CID4026658
Molecular FormulaC21H15BrN2O3
Molecular Weight423.27 g/mol
Exact Mass422.03
IUPAC Name5-(5-bromo-2-hydroxybenzoyl)-1-(4-ethylphenyl)-2-oxopyridine-3-carbonitrile
SMILESCCc1ccc(-n2cc(C(=O)c3cc(Br)ccc3O)cc(C#N)c2=O)cc1
InChIInChI=1S/C21H15BrN2O3/c1-2-13-3-6-17(7-4-13)24-12-15(9-14(11-23)21(24)27)20(26)18-10-16(22)5-8-19(18)25/h3-10,12,25H,2H2,1H3
InChIKeyHCHXGBZPUSCAGM-UHFFFAOYSA-N
XLogP3.97
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-hydroxybenzoyl)-1-(4-ethylphenyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(5-bromo-2-hydroxybenzoyl)-1-(4-ethylphenyl)-2-oxopyridine-3-carbonitrile (CID 4026658) is 5-(5-bromo-2-hydroxybenzoyl)-1-(4-ethylphenyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(5-bromo-2-hydroxybenzoyl)-1-(4-ethylphenyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(5-bromo-2-hydroxybenzoyl)-1-(4-ethylphenyl)-2-oxopyridine-3-carbonitrile is CCc1ccc(-n2cc(C(=O)c3cc(Br)ccc3O)cc(C#N)c2=O)cc1.
What is the InChIKey of 5-(5-bromo-2-hydroxybenzoyl)-1-(4-ethylphenyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is HCHXGBZPUSCAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O3/c1-2-13-3-6-17(7-4-13)24-12-15(9-14(11-23)21(24)27)20(26)18-10-16(22)5-8-19(18)25/h3-10,12,25H,2H2,1H3.
What are the key properties of 5-(5-bromo-2-hydroxybenzoyl)-1-(4-ethylphenyl)-2-oxopyridine-3-carbonitrile?
5-(5-bromo-2-hydroxybenzoyl)-1-(4-ethylphenyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 423.27 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-hydroxybenzoyl)-1-(4-ethylphenyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 4026658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).