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

C22H21FN2O3 — CID 138532295

IUPAC4-[6-butyl-3-(2-fluoro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(OC)cc2F)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H21FN2O3/c1-3-4-5-16-13-24-21(18-11-10-17(28-2)12-19(18)23)20(25-16)14-6-8-15(9-7-14)22(26)27/h6-13H,3-5H2,1-2H3,(H,26,27)
InChIKeyBBPITBCTDQRFON-UHFFFAOYSA-N
MW380.42 g/mol
LogP5.00
Rot. Bonds7

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

4-[6-butyl-3-(2-fluoro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid (PubChem CID 138532295) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is 4-[6-butyl-3-(2-fluoro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-butyl-3-(2-fluoro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid
PubChem CID138532295
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name4-[6-butyl-3-(2-fluoro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(OC)cc2F)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H21FN2O3/c1-3-4-5-16-13-24-21(18-11-10-17(28-2)12-19(18)23)20(25-16)14-6-8-15(9-7-14)22(26)27/h6-13H,3-5H2,1-2H3,(H,26,27)
InChIKeyBBPITBCTDQRFON-UHFFFAOYSA-N
XLogP5.00
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-butyl-3-(2-fluoro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-butyl-3-(2-fluoro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid (CID 138532295) is 4-[6-butyl-3-(2-fluoro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-butyl-3-(2-fluoro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-butyl-3-(2-fluoro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid is CCCCc1cnc(-c2ccc(OC)cc2F)c(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-butyl-3-(2-fluoro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid?
The InChIKey is BBPITBCTDQRFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-3-4-5-16-13-24-21(18-11-10-17(28-2)12-19(18)23)20(25-16)14-6-8-15(9-7-14)22(26)27/h6-13H,3-5H2,1-2H3,(H,26,27).
What are the key properties of 4-[6-butyl-3-(2-fluoro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid?
4-[6-butyl-3-(2-fluoro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid has a molecular weight of 380.42 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-butyl-3-(2-fluoro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138532295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).