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

C22H22N2O3 — CID 138532294

IUPAC4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H22N2O3/c1-3-4-5-18-14-23-20(15-10-12-19(27-2)13-11-15)21(24-18)16-6-8-17(9-7-16)22(25)26/h6-14H,3-5H2,1-2H3,(H,25,26)
InChIKeyGNAJHBOYTZVLJE-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.86
Rot. Bonds7

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

4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid (PubChem CID 138532294) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid
PubChem CID138532294
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H22N2O3/c1-3-4-5-18-14-23-20(15-10-12-19(27-2)13-11-15)21(24-18)16-6-8-17(9-7-16)22(25)26/h6-14H,3-5H2,1-2H3,(H,25,26)
InChIKeyGNAJHBOYTZVLJE-UHFFFAOYSA-N
XLogP4.86
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.86
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-methoxyphenyl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid (CID 138532294) is 4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid is CCCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid?
The InChIKey is GNAJHBOYTZVLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-3-4-5-18-14-23-20(15-10-12-19(27-2)13-11-15)21(24-18)16-6-8-17(9-7-16)22(25)26/h6-14H,3-5H2,1-2H3,(H,25,26).
What are the key properties of 4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid?
4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid has a molecular weight of 362.43 g/mol, XLogP of 4.86, 7 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-methoxyphenyl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138532294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).