4-[6-butyl-3-(4-ethoxyphenyl)pyrazin-2-yl]benzoic acid

C23H24N2O3 — CID 138532313

IUPAC4-[6-butyl-3-(4-ethoxyphenyl)pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(OCC)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C23H24N2O3/c1-3-5-6-19-15-24-21(16-11-13-20(14-12-16)28-4-2)22(25-19)17-7-9-18(10-8-17)23(26)27/h7-15H,3-6H2,1-2H3,(H,26,27)
InChIKeyGPQAQXVTGOTVFE-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.25
Rot. Bonds8

About 4-[6-butyl-3-(4-ethoxyphenyl)pyrazin-2-yl]benzoic acid

4-[6-butyl-3-(4-ethoxyphenyl)pyrazin-2-yl]benzoic acid (PubChem CID 138532313) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-[6-butyl-3-(4-ethoxyphenyl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-butyl-3-(4-ethoxyphenyl)pyrazin-2-yl]benzoic acid
PubChem CID138532313
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name4-[6-butyl-3-(4-ethoxyphenyl)pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(OCC)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C23H24N2O3/c1-3-5-6-19-15-24-21(16-11-13-20(14-12-16)28-4-2)22(25-19)17-7-9-18(10-8-17)23(26)27/h7-15H,3-6H2,1-2H3,(H,26,27)
InChIKeyGPQAQXVTGOTVFE-UHFFFAOYSA-N
XLogP5.25
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-butyl-3-(4-ethoxyphenyl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-butyl-3-(4-ethoxyphenyl)pyrazin-2-yl]benzoic acid (CID 138532313) is 4-[6-butyl-3-(4-ethoxyphenyl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-butyl-3-(4-ethoxyphenyl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-butyl-3-(4-ethoxyphenyl)pyrazin-2-yl]benzoic acid is CCCCc1cnc(-c2ccc(OCC)cc2)c(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-butyl-3-(4-ethoxyphenyl)pyrazin-2-yl]benzoic acid?
The InChIKey is GPQAQXVTGOTVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-3-5-6-19-15-24-21(16-11-13-20(14-12-16)28-4-2)22(25-19)17-7-9-18(10-8-17)23(26)27/h7-15H,3-6H2,1-2H3,(H,26,27).
What are the key properties of 4-[6-butyl-3-(4-ethoxyphenyl)pyrazin-2-yl]benzoic acid?
4-[6-butyl-3-(4-ethoxyphenyl)pyrazin-2-yl]benzoic acid has a molecular weight of 376.46 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-butyl-3-(4-ethoxyphenyl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138532313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).