[2-(4-ethylphenyl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate

C25H28N2O4 — CID 55308579

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
SMILESCCCCn1c(=O)c(CCC(=O)OCC(=O)c2ccc(CC)cc2)nc2ccccc21
InChIInChI=1S/C25H28N2O4/c1-3-5-16-27-22-9-7-6-8-20(22)26-21(25(27)30)14-15-24(29)31-17-23(28)19-12-10-18(4-2)11-13-19/h6-13H,3-5,14-17H2,1-2H3
InChIKeySZOBUAZFYQOFNG-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.12
Rot. Bonds10

About [2-(4-ethylphenyl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate

[2-(4-ethylphenyl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate (PubChem CID 55308579) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
PubChem CID55308579
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
SMILESCCCCn1c(=O)c(CCC(=O)OCC(=O)c2ccc(CC)cc2)nc2ccccc21
InChIInChI=1S/C25H28N2O4/c1-3-5-16-27-22-9-7-6-8-20(22)26-21(25(27)30)14-15-24(29)31-17-23(28)19-12-10-18(4-2)11-13-19/h6-13H,3-5,14-17H2,1-2H3
InChIKeySZOBUAZFYQOFNG-UHFFFAOYSA-N
XLogP4.12
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate (CID 55308579) is [2-(4-ethylphenyl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate is CCCCn1c(=O)c(CCC(=O)OCC(=O)c2ccc(CC)cc2)nc2ccccc21.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate?
The InChIKey is SZOBUAZFYQOFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-3-5-16-27-22-9-7-6-8-20(22)26-21(25(27)30)14-15-24(29)31-17-23(28)19-12-10-18(4-2)11-13-19/h6-13H,3-5,14-17H2,1-2H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate?
[2-(4-ethylphenyl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate has a molecular weight of 420.51 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate is sourced from PubChem (CID 55308579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).