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

C22H21ClN2O3 — CID 138654234

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

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

4-[6-butyl-3-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid (PubChem CID 138654234) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is 4-[6-butyl-3-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-butyl-3-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid
PubChem CID138654234
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Name4-[6-butyl-3-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(OC)c(Cl)c2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H21ClN2O3/c1-3-4-5-17-13-24-20(16-10-11-19(28-2)18(23)12-16)21(25-17)14-6-8-15(9-7-14)22(26)27/h6-13H,3-5H2,1-2H3,(H,26,27)
InChIKeyWYCJBYPLQFWJKS-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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Related Compounds

4-[5-butyl-3-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid
CID 138532302
4-[6-butyl-3-(4-tert-butylphenyl)pyrazin-2-yl]benzoic acid
CID 138532271
2-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]phenoxy]acetic acid
CID 138532303
2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid
CID 138532417
2-[4-(3-chloro-4-methoxyphenyl)pyrimidin-5-yl]acetic acid
CID 95482936
4-(3,4-dichlorophenyl)-3,5-dimethoxybenzoic acid
CID 16768707
4-(3-chloro-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 94703596
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
4-(5-octylpyrazin-2-yl)benzoic acid
CID 57270036
3-(3,4-dichlorophenyl)-4-ethoxy-5-methoxybenzoic acid
CID 16768705
1-[6-butyl-3-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974908
4-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]-3-chlorobenzoic acid
CID 61320368

Frequently Asked Questions

What is the IUPAC name of 4-[6-butyl-3-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-butyl-3-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid (CID 138654234) is 4-[6-butyl-3-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-butyl-3-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-butyl-3-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid is CCCCc1cnc(-c2ccc(OC)c(Cl)c2)c(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-butyl-3-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid?
The InChIKey is WYCJBYPLQFWJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-3-4-5-17-13-24-20(16-10-11-19(28-2)18(23)12-16)21(25-17)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-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid?
4-[6-butyl-3-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]benzoic 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-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138654234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).