4-[5-butyl-3-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid

C22H20N2O4 — CID 138532302

IUPAC4-[5-butyl-3-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(C(=O)O)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H20N2O4/c1-2-3-4-18-13-23-19(14-5-9-16(10-6-14)21(25)26)20(24-18)15-7-11-17(12-8-15)22(27)28/h5-13H,2-4H2,1H3,(H,25,26)(H,27,28)
InChIKeyGLCKHIPRPZPKQA-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.55
Rot. Bonds7

About 4-[5-butyl-3-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid

4-[5-butyl-3-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid (PubChem CID 138532302) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 4-[5-butyl-3-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-butyl-3-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid
PubChem CID138532302
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name4-[5-butyl-3-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(C(=O)O)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H20N2O4/c1-2-3-4-18-13-23-19(14-5-9-16(10-6-14)21(25)26)20(24-18)15-7-11-17(12-8-15)22(27)28/h5-13H,2-4H2,1H3,(H,25,26)(H,27,28)
InChIKeyGLCKHIPRPZPKQA-UHFFFAOYSA-N
XLogP4.55
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[6-butyl-3-(4-tert-butylphenyl)pyrazin-2-yl]benzoic acid
CID 138532271
4-[6-butyl-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid
CID 138532490
4-[6-butyl-3-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid
CID 138654234
2-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]phenoxy]acetic acid
CID 138532303
4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid
CID 138532305
4-(5-octylpyrazin-2-yl)benzoic acid
CID 57270036
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-[4-(4-butylphenyl)-1,2-oxazol-3-yl]benzoic acid
CID 67379228
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-(5-ethyl-2-methylpyrimidin-4-yl)benzoic acid
CID 56712611

Frequently Asked Questions

What is the IUPAC name of 4-[5-butyl-3-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[5-butyl-3-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid (CID 138532302) is 4-[5-butyl-3-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-butyl-3-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[5-butyl-3-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid is CCCCc1cnc(-c2ccc(C(=O)O)cc2)c(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[5-butyl-3-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid?
The InChIKey is GLCKHIPRPZPKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-2-3-4-18-13-23-19(14-5-9-16(10-6-14)21(25)26)20(24-18)15-7-11-17(12-8-15)22(27)28/h5-13H,2-4H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 4-[5-butyl-3-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid?
4-[5-butyl-3-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid has a molecular weight of 376.41 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-butyl-3-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138532302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).