(4-fluorophenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate

C18H15FN2O3 — CID 3977304

IUPAC(4-fluorophenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2[nH]c1=O)OCc1ccc(F)cc1
InChIInChI=1S/C18H15FN2O3/c19-13-7-5-12(6-8-13)11-24-17(22)10-9-16-18(23)21-15-4-2-1-3-14(15)20-16/h1-8H,9-11H2,(H,21,23)
InChIKeyIAELUNAWVDSCQU-UHFFFAOYSA-N
MW326.33 g/mol
LogP2.74
Rot. Bonds5

About (4-fluorophenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate

(4-fluorophenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate (PubChem CID 3977304) has the molecular formula C18H15FN2O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
PubChem CID3977304
Molecular FormulaC18H15FN2O3
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC Name(4-fluorophenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2[nH]c1=O)OCc1ccc(F)cc1
InChIInChI=1S/C18H15FN2O3/c19-13-7-5-12(6-8-13)11-24-17(22)10-9-16-18(23)21-15-4-2-1-3-14(15)20-16/h1-8H,9-11H2,(H,21,23)
InChIKeyIAELUNAWVDSCQU-UHFFFAOYSA-N
XLogP2.74
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate?
The IUPAC name of (4-fluorophenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate (CID 3977304) is (4-fluorophenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate.
What is the SMILES notation for (4-fluorophenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate?
The canonical SMILES for (4-fluorophenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate is O=C(CCc1nc2ccccc2[nH]c1=O)OCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate?
The InChIKey is IAELUNAWVDSCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3/c19-13-7-5-12(6-8-13)11-24-17(22)10-9-16-18(23)21-15-4-2-1-3-14(15)20-16/h1-8H,9-11H2,(H,21,23).
What are the key properties of (4-fluorophenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate?
(4-fluorophenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate has a molecular weight of 326.33 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate is sourced from PubChem (CID 3977304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).