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

C24H26N2O2 — CID 138653774

IUPAC4-[6-butyl-3-(4-ethyl-3-methylphenyl)pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(CC)c(C)c2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C24H26N2O2/c1-4-6-7-21-15-25-22(20-13-8-17(5-2)16(3)14-20)23(26-21)18-9-11-19(12-10-18)24(27)28/h8-15H,4-7H2,1-3H3,(H,27,28)
InChIKeyISKGDJGEEOTDAX-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.72
Rot. Bonds7

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

4-[6-butyl-3-(4-ethyl-3-methylphenyl)pyrazin-2-yl]benzoic acid (PubChem CID 138653774) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-[6-butyl-3-(4-ethyl-3-methylphenyl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-butyl-3-(4-ethyl-3-methylphenyl)pyrazin-2-yl]benzoic acid
PubChem CID138653774
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Name4-[6-butyl-3-(4-ethyl-3-methylphenyl)pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(CC)c(C)c2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C24H26N2O2/c1-4-6-7-21-15-25-22(20-13-8-17(5-2)16(3)14-20)23(26-21)18-9-11-19(12-10-18)24(27)28/h8-15H,4-7H2,1-3H3,(H,27,28)
InChIKeyISKGDJGEEOTDAX-UHFFFAOYSA-N
XLogP5.72
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.72
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-ethyl-3-methylphenyl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-butyl-3-(4-ethyl-3-methylphenyl)pyrazin-2-yl]benzoic acid (CID 138653774) is 4-[6-butyl-3-(4-ethyl-3-methylphenyl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-butyl-3-(4-ethyl-3-methylphenyl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-butyl-3-(4-ethyl-3-methylphenyl)pyrazin-2-yl]benzoic acid is CCCCc1cnc(-c2ccc(CC)c(C)c2)c(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-butyl-3-(4-ethyl-3-methylphenyl)pyrazin-2-yl]benzoic acid?
The InChIKey is ISKGDJGEEOTDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-4-6-7-21-15-25-22(20-13-8-17(5-2)16(3)14-20)23(26-21)18-9-11-19(12-10-18)24(27)28/h8-15H,4-7H2,1-3H3,(H,27,28).
What are the key properties of 4-[6-butyl-3-(4-ethyl-3-methylphenyl)pyrazin-2-yl]benzoic acid?
4-[6-butyl-3-(4-ethyl-3-methylphenyl)pyrazin-2-yl]benzoic acid has a molecular weight of 374.48 g/mol, XLogP of 5.72, 7 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-ethyl-3-methylphenyl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138653774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).