ethyl 3-[3-(4-phenylphenoxy)quinoxalin-2-yl]propanoate

C25H22N2O3 — CID 175050045

IUPACethyl 3-[3-(4-phenylphenoxy)quinoxalin-2-yl]propanoate
SMILESCCOC(=O)CCc1nc2ccccc2nc1Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H22N2O3/c1-2-29-24(28)17-16-23-25(27-22-11-7-6-10-21(22)26-23)30-20-14-12-19(13-15-20)18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3
InChIKeyBQHKICPWGWWFHV-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.58
Rot. Bonds7

About ethyl 3-[3-(4-phenylphenoxy)quinoxalin-2-yl]propanoate

ethyl 3-[3-(4-phenylphenoxy)quinoxalin-2-yl]propanoate (PubChem CID 175050045) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 3-[3-(4-phenylphenoxy)quinoxalin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-phenylphenoxy)quinoxalin-2-yl]propanoate
PubChem CID175050045
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Nameethyl 3-[3-(4-phenylphenoxy)quinoxalin-2-yl]propanoate
SMILESCCOC(=O)CCc1nc2ccccc2nc1Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H22N2O3/c1-2-29-24(28)17-16-23-25(27-22-11-7-6-10-21(22)26-23)30-20-14-12-19(13-15-20)18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3
InChIKeyBQHKICPWGWWFHV-UHFFFAOYSA-N
XLogP5.58
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-phenylphenoxy)quinoxalin-2-yl]propanoate?
The IUPAC name of ethyl 3-[3-(4-phenylphenoxy)quinoxalin-2-yl]propanoate (CID 175050045) is ethyl 3-[3-(4-phenylphenoxy)quinoxalin-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-(4-phenylphenoxy)quinoxalin-2-yl]propanoate?
The canonical SMILES for ethyl 3-[3-(4-phenylphenoxy)quinoxalin-2-yl]propanoate is CCOC(=O)CCc1nc2ccccc2nc1Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 3-[3-(4-phenylphenoxy)quinoxalin-2-yl]propanoate?
The InChIKey is BQHKICPWGWWFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-2-29-24(28)17-16-23-25(27-22-11-7-6-10-21(22)26-23)30-20-14-12-19(13-15-20)18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3.
What are the key properties of ethyl 3-[3-(4-phenylphenoxy)quinoxalin-2-yl]propanoate?
ethyl 3-[3-(4-phenylphenoxy)quinoxalin-2-yl]propanoate has a molecular weight of 398.46 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-phenylphenoxy)quinoxalin-2-yl]propanoate is sourced from PubChem (CID 175050045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).