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

C24H26N2O2 — CID 138532311

IUPAC4-[6-butyl-3-(4-propan-2-ylphenyl)pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(C(C)C)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C24H26N2O2/c1-4-5-6-21-15-25-22(18-9-7-17(8-10-18)16(2)3)23(26-21)19-11-13-20(14-12-19)24(27)28/h7-16H,4-6H2,1-3H3,(H,27,28)
InChIKeyGDUYUEFDPGGHKB-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.97
Rot. Bonds7

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

4-[6-butyl-3-(4-propan-2-ylphenyl)pyrazin-2-yl]benzoic acid (PubChem CID 138532311) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-[6-butyl-3-(4-propan-2-ylphenyl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-butyl-3-(4-propan-2-ylphenyl)pyrazin-2-yl]benzoic acid
PubChem CID138532311
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Name4-[6-butyl-3-(4-propan-2-ylphenyl)pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(C(C)C)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C24H26N2O2/c1-4-5-6-21-15-25-22(18-9-7-17(8-10-18)16(2)3)23(26-21)19-11-13-20(14-12-19)24(27)28/h7-16H,4-6H2,1-3H3,(H,27,28)
InChIKeyGDUYUEFDPGGHKB-UHFFFAOYSA-N
XLogP5.97
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 ≤ 55.97
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-propan-2-ylphenyl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-butyl-3-(4-propan-2-ylphenyl)pyrazin-2-yl]benzoic acid (CID 138532311) is 4-[6-butyl-3-(4-propan-2-ylphenyl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-butyl-3-(4-propan-2-ylphenyl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-butyl-3-(4-propan-2-ylphenyl)pyrazin-2-yl]benzoic acid is CCCCc1cnc(-c2ccc(C(C)C)cc2)c(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-butyl-3-(4-propan-2-ylphenyl)pyrazin-2-yl]benzoic acid?
The InChIKey is GDUYUEFDPGGHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-4-5-6-21-15-25-22(18-9-7-17(8-10-18)16(2)3)23(26-21)19-11-13-20(14-12-19)24(27)28/h7-16H,4-6H2,1-3H3,(H,27,28).
What are the key properties of 4-[6-butyl-3-(4-propan-2-ylphenyl)pyrazin-2-yl]benzoic acid?
4-[6-butyl-3-(4-propan-2-ylphenyl)pyrazin-2-yl]benzoic acid has a molecular weight of 374.48 g/mol, XLogP of 5.97, 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-propan-2-ylphenyl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138532311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).