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

C20H18N2O4 — CID 1300937

IUPAC(4-acetylphenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
SMILESCC(=O)c1ccc(COC(=O)CCc2nc3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C20H18N2O4/c1-13(23)15-8-6-14(7-9-15)12-26-19(24)11-10-18-20(25)22-17-5-3-2-4-16(17)21-18/h2-9H,10-12H2,1H3,(H,22,25)
InChIKeyZMFXGUGEGNBMOQ-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.80
Rot. Bonds6

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

(4-acetylphenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate (PubChem CID 1300937) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is (4-acetylphenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate.

Molecular Properties

Compound Name(4-acetylphenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
PubChem CID1300937
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name(4-acetylphenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
SMILESCC(=O)c1ccc(COC(=O)CCc2nc3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C20H18N2O4/c1-13(23)15-8-6-14(7-9-15)12-26-19(24)11-10-18-20(25)22-17-5-3-2-4-16(17)21-18/h2-9H,10-12H2,1H3,(H,22,25)
InChIKeyZMFXGUGEGNBMOQ-UHFFFAOYSA-N
XLogP2.80
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chlorophenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
CID 3158558
(2-chlorophenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
CID 956284
phenyl 3-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxymethyl]benzoate
CID 1300594
1,3-benzothiazol-2-ylmethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
CID 2408084
ethyl 2,5-dimethyl-4-[2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
CID 3289230
benzene-1,2-diamine;diethyl 2-oxopentanedioate;ethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate;N-hydroxy-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 159329094
N-(cyanomethyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 82299514
N-[4-[(3-oxo-4H-quinoxalin-2-yl)methyl]phenyl]acetamide
CID 15531658
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
CID 163338483
3-[3-(4-butanoylpiperazin-1-yl)-3-oxopropyl]-1H-quinoxalin-2-one
CID 110799968
N-(2,6-dimethylphenyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164666
N-(2-ethylphenyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164668

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate?
The IUPAC name of (4-acetylphenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate (CID 1300937) is (4-acetylphenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate.
What is the SMILES notation for (4-acetylphenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate?
The canonical SMILES for (4-acetylphenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate is CC(=O)c1ccc(COC(=O)CCc2nc3ccccc3[nH]c2=O)cc1.
What is the InChIKey of (4-acetylphenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate?
The InChIKey is ZMFXGUGEGNBMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-13(23)15-8-6-14(7-9-15)12-26-19(24)11-10-18-20(25)22-17-5-3-2-4-16(17)21-18/h2-9H,10-12H2,1H3,(H,22,25).
What are the key properties of (4-acetylphenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate?
(4-acetylphenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate has a molecular weight of 350.37 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate is sourced from PubChem (CID 1300937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).