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

C22H21ClN2O3 — CID 138532285

IUPAC4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-chlorobenzoic acid
SMILESCCCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)c(Cl)c2)n1
InChIInChI=1S/C22H21ClN2O3/c1-3-4-5-16-13-24-20(14-6-9-17(28-2)10-7-14)21(25-16)15-8-11-18(22(26)27)19(23)12-15/h6-13H,3-5H2,1-2H3,(H,26,27)
InChIKeyDKIZWNPCLHTISG-UHFFFAOYSA-N
MW396.87 g/mol
LogP5.51
Rot. Bonds7

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

4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-chlorobenzoic acid (PubChem CID 138532285) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is 4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-chlorobenzoic acid
PubChem CID138532285
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Name4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-chlorobenzoic acid
SMILESCCCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)c(Cl)c2)n1
InChIInChI=1S/C22H21ClN2O3/c1-3-4-5-16-13-24-20(14-6-9-17(28-2)10-7-14)21(25-16)15-8-11-18(22(26)27)19(23)12-15/h6-13H,3-5H2,1-2H3,(H,26,27)
InChIKeyDKIZWNPCLHTISG-UHFFFAOYSA-N
XLogP5.51
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.87
LogP ≤ 55.51
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-(4-methoxyphenyl)pyrazin-2-yl]-2-chlorobenzoic acid?
The IUPAC name of 4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-chlorobenzoic acid (CID 138532285) is 4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-chlorobenzoic acid?
The canonical SMILES for 4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-chlorobenzoic acid is CCCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)c(Cl)c2)n1.
What is the InChIKey of 4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-chlorobenzoic acid?
The InChIKey is DKIZWNPCLHTISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-3-4-5-16-13-24-20(14-6-9-17(28-2)10-7-14)21(25-16)15-8-11-18(22(26)27)19(23)12-15/h6-13H,3-5H2,1-2H3,(H,26,27).
What are the key properties of 4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-chlorobenzoic acid?
4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-chlorobenzoic acid has a molecular weight of 396.87 g/mol, XLogP of 5.51, 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-(4-methoxyphenyl)pyrazin-2-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 138532285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).