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

C23H24N2O4 — CID 138532227

IUPAC4-[6-(4-methoxybutyl)-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid
SMILESCOCCCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C23H24N2O4/c1-28-14-4-3-5-19-15-24-21(16-10-12-20(29-2)13-11-16)22(25-19)17-6-8-18(9-7-17)23(26)27/h6-13,15H,3-5,14H2,1-2H3,(H,26,27)
InChIKeyHEDSCUFKLKTEOU-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.49
Rot. Bonds9

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

4-[6-(4-methoxybutyl)-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid (PubChem CID 138532227) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-[6-(4-methoxybutyl)-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(4-methoxybutyl)-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid
PubChem CID138532227
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name4-[6-(4-methoxybutyl)-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid
SMILESCOCCCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C23H24N2O4/c1-28-14-4-3-5-19-15-24-21(16-10-12-20(29-2)13-11-16)22(25-19)17-6-8-18(9-7-17)23(26)27/h6-13,15H,3-5,14H2,1-2H3,(H,26,27)
InChIKeyHEDSCUFKLKTEOU-UHFFFAOYSA-N
XLogP4.49
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methoxybutyl)-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-(4-methoxybutyl)-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid (CID 138532227) is 4-[6-(4-methoxybutyl)-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-(4-methoxybutyl)-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-(4-methoxybutyl)-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid is COCCCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-(4-methoxybutyl)-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid?
The InChIKey is HEDSCUFKLKTEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-28-14-4-3-5-19-15-24-21(16-10-12-20(29-2)13-11-16)22(25-19)17-6-8-18(9-7-17)23(26)27/h6-13,15H,3-5,14H2,1-2H3,(H,26,27).
What are the key properties of 4-[6-(4-methoxybutyl)-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid?
4-[6-(4-methoxybutyl)-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid has a molecular weight of 392.46 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methoxybutyl)-3-(4-methoxyphenyl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138532227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).