phenyl 3-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxymethyl]benzoate

C25H20N2O5 — CID 1300594

IUPACphenyl 3-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxymethyl]benzoate
SMILESO=C(CCc1nc2ccccc2[nH]c1=O)OCc1cccc(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C25H20N2O5/c28-23(14-13-22-24(29)27-21-12-5-4-11-20(21)26-22)31-16-17-7-6-8-18(15-17)25(30)32-19-9-2-1-3-10-19/h1-12,15H,13-14,16H2,(H,27,29)
InChIKeyTUGUEEFSAJKFRE-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.82
Rot. Bonds7

About phenyl 3-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxymethyl]benzoate

phenyl 3-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxymethyl]benzoate (PubChem CID 1300594) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is phenyl 3-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxymethyl]benzoate.

Molecular Properties

Compound Namephenyl 3-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxymethyl]benzoate
PubChem CID1300594
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Namephenyl 3-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxymethyl]benzoate
SMILESO=C(CCc1nc2ccccc2[nH]c1=O)OCc1cccc(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C25H20N2O5/c28-23(14-13-22-24(29)27-21-12-5-4-11-20(21)26-22)31-16-17-7-6-8-18(15-17)25(30)32-19-9-2-1-3-10-19/h1-12,15H,13-14,16H2,(H,27,29)
InChIKeyTUGUEEFSAJKFRE-UHFFFAOYSA-N
XLogP3.82
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl)methyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
CID 1300937
(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
1,3-benzothiazol-2-ylmethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
CID 2408084
methyl 3-(3-phenylpropanoyloxymethyl)benzoate
CID 78759984
ethyl 2,5-dimethyl-4-[2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
CID 3289230
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
CID 163338483
[4-[(E)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 110341147
[4-(4-oxo-4-phenylmethoxybutyl)phenyl] benzoate
CID 141435964
N-hydroxy-3-oxo-2-(2-phenylethyl)-4H-quinoxaline-6-carboxamide
CID 71815543
(2-oxo-1H-quinolin-3-yl)methyl 3-(methoxymethyl)benzoate
CID 56789957
phenyl 3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)benzoate
CID 54051247

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxymethyl]benzoate?
The IUPAC name of phenyl 3-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxymethyl]benzoate (CID 1300594) is phenyl 3-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxymethyl]benzoate.
What is the SMILES notation for phenyl 3-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxymethyl]benzoate?
The canonical SMILES for phenyl 3-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxymethyl]benzoate is O=C(CCc1nc2ccccc2[nH]c1=O)OCc1cccc(C(=O)Oc2ccccc2)c1.
What is the InChIKey of phenyl 3-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxymethyl]benzoate?
The InChIKey is TUGUEEFSAJKFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5/c28-23(14-13-22-24(29)27-21-12-5-4-11-20(21)26-22)31-16-17-7-6-8-18(15-17)25(30)32-19-9-2-1-3-10-19/h1-12,15H,13-14,16H2,(H,27,29).
What are the key properties of phenyl 3-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxymethyl]benzoate?
phenyl 3-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxymethyl]benzoate has a molecular weight of 428.44 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxymethyl]benzoate is sourced from PubChem (CID 1300594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).