[2-(4-methylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate

C20H16N2O3 — CID 2926481

IUPAC[2-(4-methylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate
SMILESCc1ccc(C(=O)C(OC(=O)c2cnccn2)c2ccccc2)cc1
InChIInChI=1S/C20H16N2O3/c1-14-7-9-15(10-8-14)18(23)19(16-5-3-2-4-6-16)25-20(24)17-13-21-11-12-22-17/h2-13,19H,1H3
InChIKeyVRLVDQLEEAFANW-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.57
Rot. Bonds5

About [2-(4-methylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate

[2-(4-methylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate (PubChem CID 2926481) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate
PubChem CID2926481
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name[2-(4-methylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate
SMILESCc1ccc(C(=O)C(OC(=O)c2cnccn2)c2ccccc2)cc1
InChIInChI=1S/C20H16N2O3/c1-14-7-9-15(10-8-14)18(23)19(16-5-3-2-4-6-16)25-20(24)17-13-21-11-12-22-17/h2-13,19H,1H3
InChIKeyVRLVDQLEEAFANW-UHFFFAOYSA-N
XLogP3.57
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-(4-methylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate (CID 2926481) is [2-(4-methylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate is Cc1ccc(C(=O)C(OC(=O)c2cnccn2)c2ccccc2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate?
The InChIKey is VRLVDQLEEAFANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-14-7-9-15(10-8-14)18(23)19(16-5-3-2-4-6-16)25-20(24)17-13-21-11-12-22-17/h2-13,19H,1H3.
What are the key properties of [2-(4-methylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate?
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxo-1-phenylethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 2926481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).