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

C24H26N2O2 — CID 138532486

IUPAC4-[6-butyl-3-(4-propylphenyl)pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(CCC)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C24H26N2O2/c1-3-5-7-21-16-25-22(18-10-8-17(6-4-2)9-11-18)23(26-21)19-12-14-20(15-13-19)24(27)28/h8-16H,3-7H2,1-2H3,(H,27,28)
InChIKeyYAIWGWJDJLMJLI-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.80
Rot. Bonds8

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

4-[6-butyl-3-(4-propylphenyl)pyrazin-2-yl]benzoic acid (PubChem CID 138532486) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-[6-butyl-3-(4-propylphenyl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-butyl-3-(4-propylphenyl)pyrazin-2-yl]benzoic acid
PubChem CID138532486
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Name4-[6-butyl-3-(4-propylphenyl)pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(CCC)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C24H26N2O2/c1-3-5-7-21-16-25-22(18-10-8-17(6-4-2)9-11-18)23(26-21)19-12-14-20(15-13-19)24(27)28/h8-16H,3-7H2,1-2H3,(H,27,28)
InChIKeyYAIWGWJDJLMJLI-UHFFFAOYSA-N
XLogP5.80
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[6-butyl-3-(4-propylphenyl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-butyl-3-(4-propylphenyl)pyrazin-2-yl]benzoic acid (CID 138532486) is 4-[6-butyl-3-(4-propylphenyl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-butyl-3-(4-propylphenyl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-butyl-3-(4-propylphenyl)pyrazin-2-yl]benzoic acid is CCCCc1cnc(-c2ccc(CCC)cc2)c(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-butyl-3-(4-propylphenyl)pyrazin-2-yl]benzoic acid?
The InChIKey is YAIWGWJDJLMJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-3-5-7-21-16-25-22(18-10-8-17(6-4-2)9-11-18)23(26-21)19-12-14-20(15-13-19)24(27)28/h8-16H,3-7H2,1-2H3,(H,27,28).
What are the key properties of 4-[6-butyl-3-(4-propylphenyl)pyrazin-2-yl]benzoic acid?
4-[6-butyl-3-(4-propylphenyl)pyrazin-2-yl]benzoic acid has a molecular weight of 374.48 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-butyl-3-(4-propylphenyl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138532486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).