[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate

C21H18N2O3 — CID 2934597

IUPAC[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate
SMILESCc1ccc(C(=O)C(OC(=O)c2cnccn2)c2ccccc2)cc1C
InChIInChI=1S/C21H18N2O3/c1-14-8-9-17(12-15(14)2)19(24)20(16-6-4-3-5-7-16)26-21(25)18-13-22-10-11-23-18/h3-13,20H,1-2H3
InChIKeyNOEFYEQSZJCHKO-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.87
Rot. Bonds5

About [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate

[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate (PubChem CID 2934597) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate
PubChem CID2934597
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate
SMILESCc1ccc(C(=O)C(OC(=O)c2cnccn2)c2ccccc2)cc1C
InChIInChI=1S/C21H18N2O3/c1-14-8-9-17(12-15(14)2)19(24)20(16-6-4-3-5-7-16)26-21(25)18-13-22-10-11-23-18/h3-13,20H,1-2H3
InChIKeyNOEFYEQSZJCHKO-UHFFFAOYSA-N
XLogP3.87
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate (CID 2934597) is [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate is Cc1ccc(C(=O)C(OC(=O)c2cnccn2)c2ccccc2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate?
The InChIKey is NOEFYEQSZJCHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-14-8-9-17(12-15(14)2)19(24)20(16-6-4-3-5-7-16)26-21(25)18-13-22-10-11-23-18/h3-13,20H,1-2H3.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate?
[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 2934597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).