4-[4-(2-oxo-2-pyrazin-2-ylethyl)phenyl]butanoic acid

C16H16N2O3 — CID 159253452

IUPAC4-[4-(2-oxo-2-pyrazin-2-ylethyl)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(CC(=O)c2cnccn2)cc1
InChIInChI=1S/C16H16N2O3/c19-15(14-11-17-8-9-18-14)10-13-6-4-12(5-7-13)2-1-3-16(20)21/h4-9,11H,1-3,10H2,(H,20,21)
InChIKeyGERHYGFXQUOAHA-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.31
Rot. Bonds7

About 4-[4-(2-oxo-2-pyrazin-2-ylethyl)phenyl]butanoic acid

4-[4-(2-oxo-2-pyrazin-2-ylethyl)phenyl]butanoic acid (PubChem CID 159253452) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-[4-(2-oxo-2-pyrazin-2-ylethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-(2-oxo-2-pyrazin-2-ylethyl)phenyl]butanoic acid
PubChem CID159253452
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name4-[4-(2-oxo-2-pyrazin-2-ylethyl)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(CC(=O)c2cnccn2)cc1
InChIInChI=1S/C16H16N2O3/c19-15(14-11-17-8-9-18-14)10-13-6-4-12(5-7-13)2-1-3-16(20)21/h4-9,11H,1-3,10H2,(H,20,21)
InChIKeyGERHYGFXQUOAHA-UHFFFAOYSA-N
XLogP2.31
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[4-(3-carboxypropyl)phenyl]acetyl]pyrazine-2-carboxylic acid
CID 159253454
4-amino-1-pyrazin-2-ylbutan-1-one
CID 116553317
5-pyrazin-2-ylpentanoic acid
CID 22934386
6-pyridin-4-ylhexanoic acid
CID 12904562
4-(6-iodo-3-pyridinyl)butanoic acid
CID 134406109
1-pyrazin-2-ylhexan-1-one
CID 22507174
8-pyrazin-2-yloctanoic acid
CID 67107978
2-(2-chlorophenyl)-1-pyrazin-2-ylethanone
CID 60799259
4-(4-iodophenyl)butanoic acid
CID 4645427
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
4-(1,2-oxazol-4-yl)butanoic acid
CID 45099096
7-amino-1-pyrazin-2-ylheptan-1-one
CID 116551534

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-oxo-2-pyrazin-2-ylethyl)phenyl]butanoic acid?
The IUPAC name of 4-[4-(2-oxo-2-pyrazin-2-ylethyl)phenyl]butanoic acid (CID 159253452) is 4-[4-(2-oxo-2-pyrazin-2-ylethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-[4-(2-oxo-2-pyrazin-2-ylethyl)phenyl]butanoic acid?
The canonical SMILES for 4-[4-(2-oxo-2-pyrazin-2-ylethyl)phenyl]butanoic acid is O=C(O)CCCc1ccc(CC(=O)c2cnccn2)cc1.
What is the InChIKey of 4-[4-(2-oxo-2-pyrazin-2-ylethyl)phenyl]butanoic acid?
The InChIKey is GERHYGFXQUOAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c19-15(14-11-17-8-9-18-14)10-13-6-4-12(5-7-13)2-1-3-16(20)21/h4-9,11H,1-3,10H2,(H,20,21).
What are the key properties of 4-[4-(2-oxo-2-pyrazin-2-ylethyl)phenyl]butanoic acid?
4-[4-(2-oxo-2-pyrazin-2-ylethyl)phenyl]butanoic acid has a molecular weight of 284.31 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-oxo-2-pyrazin-2-ylethyl)phenyl]butanoic acid is sourced from PubChem (CID 159253452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).