3-(4-tert-butyl-2-methylphenoxy)pyrazine-2-carboxylic acid

C16H18N2O3 — CID 62701066

IUPAC3-(4-tert-butyl-2-methylphenoxy)pyrazine-2-carboxylic acid
SMILESCc1cc(C(C)(C)C)ccc1Oc1nccnc1C(=O)O
InChIInChI=1S/C16H18N2O3/c1-10-9-11(16(2,3)4)5-6-12(10)21-14-13(15(19)20)17-7-8-18-14/h5-9H,1-4H3,(H,19,20)
InChIKeyIEBIXQJGICXCBL-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.57
Rot. Bonds3

About 3-(4-tert-butyl-2-methylphenoxy)pyrazine-2-carboxylic acid

3-(4-tert-butyl-2-methylphenoxy)pyrazine-2-carboxylic acid (PubChem CID 62701066) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-(4-tert-butyl-2-methylphenoxy)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-tert-butyl-2-methylphenoxy)pyrazine-2-carboxylic acid
PubChem CID62701066
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-(4-tert-butyl-2-methylphenoxy)pyrazine-2-carboxylic acid
SMILESCc1cc(C(C)(C)C)ccc1Oc1nccnc1C(=O)O
InChIInChI=1S/C16H18N2O3/c1-10-9-11(16(2,3)4)5-6-12(10)21-14-13(15(19)20)17-7-8-18-14/h5-9H,1-4H3,(H,19,20)
InChIKeyIEBIXQJGICXCBL-UHFFFAOYSA-N
XLogP3.57
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carboxylic acid
CID 62702582
2-(4-tert-butyl-2-methylphenoxy)pyridine-3-carboxylic acid
CID 43238290
3-(3,4-dimethylphenoxy)pyrazine-2-carboxylic acid
CID 62701378
3-(2,3,5-trimethylphenoxy)pyrazine-2-carboxylic acid
CID 55107953
3-(3,5-dimethoxyphenoxy)pyrazine-2-carboxylic acid
CID 62701536
3-methoxypyrazine-2-carboxylic acid
CID 22395692
4-[(3-bromo-2-pyridinyl)oxy]-3-methylbenzoic acid
CID 107672787
3-[2-(hydroxymethyl)phenoxy]pyrazine-2-carboxylic acid
CID 63681353
3-methyl-4-[(2-oxo-1H-pyrazin-3-yl)oxy]benzoic acid
CID 107672841
4-methyl-3-(3-methylpyrazin-2-yl)oxybenzoic acid
CID 83063808
3-(4-bromo-2-methylphenoxy)pyrazine-2-carbothioamide
CID 55161140
3-bromo-2-(4-tert-butyl-2-methylphenoxy)-5-chloropyridine
CID 114837638

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-2-methylphenoxy)pyrazine-2-carboxylic acid?
The IUPAC name of 3-(4-tert-butyl-2-methylphenoxy)pyrazine-2-carboxylic acid (CID 62701066) is 3-(4-tert-butyl-2-methylphenoxy)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(4-tert-butyl-2-methylphenoxy)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-(4-tert-butyl-2-methylphenoxy)pyrazine-2-carboxylic acid is Cc1cc(C(C)(C)C)ccc1Oc1nccnc1C(=O)O.
What is the InChIKey of 3-(4-tert-butyl-2-methylphenoxy)pyrazine-2-carboxylic acid?
The InChIKey is IEBIXQJGICXCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10-9-11(16(2,3)4)5-6-12(10)21-14-13(15(19)20)17-7-8-18-14/h5-9H,1-4H3,(H,19,20).
What are the key properties of 3-(4-tert-butyl-2-methylphenoxy)pyrazine-2-carboxylic acid?
3-(4-tert-butyl-2-methylphenoxy)pyrazine-2-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-2-methylphenoxy)pyrazine-2-carboxylic acid is sourced from PubChem (CID 62701066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).