4-[6-butyl-3-(4-tert-butylphenyl)pyrazin-2-yl]benzoic acid

C25H28N2O2 — CID 138532271

IUPAC4-[6-butyl-3-(4-tert-butylphenyl)pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(C(C)(C)C)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C25H28N2O2/c1-5-6-7-21-16-26-22(17-12-14-20(15-13-17)25(2,3)4)23(27-21)18-8-10-19(11-9-18)24(28)29/h8-16H,5-7H2,1-4H3,(H,28,29)
InChIKeyNOUYCTOGIWFKNP-UHFFFAOYSA-N
MW388.51 g/mol
LogP6.15
Rot. Bonds6

About 4-[6-butyl-3-(4-tert-butylphenyl)pyrazin-2-yl]benzoic acid

4-[6-butyl-3-(4-tert-butylphenyl)pyrazin-2-yl]benzoic acid (PubChem CID 138532271) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 4-[6-butyl-3-(4-tert-butylphenyl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-butyl-3-(4-tert-butylphenyl)pyrazin-2-yl]benzoic acid
PubChem CID138532271
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name4-[6-butyl-3-(4-tert-butylphenyl)pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(C(C)(C)C)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C25H28N2O2/c1-5-6-7-21-16-26-22(17-12-14-20(15-13-17)25(2,3)4)23(27-21)18-8-10-19(11-9-18)24(28)29/h8-16H,5-7H2,1-4H3,(H,28,29)
InChIKeyNOUYCTOGIWFKNP-UHFFFAOYSA-N
XLogP6.15
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-butyl-3-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid
CID 138532302
4-[6-butyl-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid
CID 138532490
4-[6-butyl-3-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid
CID 138654234
2-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]phenoxy]acetic acid
CID 138532303
4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid
CID 138532305
4-(5-octylpyrazin-2-yl)benzoic acid
CID 57270036
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
4-tert-butylbenzoic acid;tetrabutylazanium
CID 66598931
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773

Frequently Asked Questions

What is the IUPAC name of 4-[6-butyl-3-(4-tert-butylphenyl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-butyl-3-(4-tert-butylphenyl)pyrazin-2-yl]benzoic acid (CID 138532271) is 4-[6-butyl-3-(4-tert-butylphenyl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-butyl-3-(4-tert-butylphenyl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-butyl-3-(4-tert-butylphenyl)pyrazin-2-yl]benzoic acid is CCCCc1cnc(-c2ccc(C(C)(C)C)cc2)c(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-butyl-3-(4-tert-butylphenyl)pyrazin-2-yl]benzoic acid?
The InChIKey is NOUYCTOGIWFKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-5-6-7-21-16-26-22(17-12-14-20(15-13-17)25(2,3)4)23(27-21)18-8-10-19(11-9-18)24(28)29/h8-16H,5-7H2,1-4H3,(H,28,29).
What are the key properties of 4-[6-butyl-3-(4-tert-butylphenyl)pyrazin-2-yl]benzoic acid?
4-[6-butyl-3-(4-tert-butylphenyl)pyrazin-2-yl]benzoic acid has a molecular weight of 388.51 g/mol, XLogP of 6.15, 6 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-tert-butylphenyl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138532271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).