[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] pyrazine-2-carboxylate

C21H16N2O5 — CID 3832481

IUPAC[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] pyrazine-2-carboxylate
SMILESCc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3cnccn3)cc2)cc1
InChIInChI=1S/C21H16N2O5/c1-14-2-4-16(5-3-14)20(25)28-17-8-6-15(7-9-17)19(24)13-27-21(26)18-12-22-10-11-23-18/h2-12H,13H2,1H3
InChIKeySAIRADIDXCRAPK-UHFFFAOYSA-N
MW376.37 g/mol
LogP3.04
Rot. Bonds6

About [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] pyrazine-2-carboxylate

[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 3832481) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID3832481
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] pyrazine-2-carboxylate
SMILESCc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3cnccn3)cc2)cc1
InChIInChI=1S/C21H16N2O5/c1-14-2-4-16(5-3-14)20(25)28-17-8-6-15(7-9-17)19(24)13-27-21(26)18-12-22-10-11-23-18/h2-12H,13H2,1H3
InChIKeySAIRADIDXCRAPK-UHFFFAOYSA-N
XLogP3.04
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] pyrazine-2-carboxylate (CID 3832481) is [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] pyrazine-2-carboxylate is Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3cnccn3)cc2)cc1.
What is the InChIKey of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is SAIRADIDXCRAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5/c1-14-2-4-16(5-3-14)20(25)28-17-8-6-15(7-9-17)19(24)13-27-21(26)18-12-22-10-11-23-18/h2-12H,13H2,1H3.
What are the key properties of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] pyrazine-2-carboxylate?
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 376.37 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 3832481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).