ethyl (2Z)-2-(4-decyl-3-oxo-1H-quinoxalin-2-ylidene)acetate

C22H32N2O3 — CID 139052119

IUPACethyl (2Z)-2-(4-decyl-3-oxo-1H-quinoxalin-2-ylidene)acetate
SMILESCCCCCCCCCCN1C(=O)/C(=C/C(=O)OCC)Nc2ccccc21
InChIInChI=1S/C22H32N2O3/c1-3-5-6-7-8-9-10-13-16-24-20-15-12-11-14-18(20)23-19(22(24)26)17-21(25)27-4-2/h11-12,14-15,17,23H,3-10,13,16H2,1-2H3/b19-17-
InChIKeyLMMXWMIUSRHEQI-ZPHPHTNESA-N
MW372.51 g/mol
LogP5.03
Rot. Bonds11

About ethyl (2Z)-2-(4-decyl-3-oxo-1H-quinoxalin-2-ylidene)acetate

ethyl (2Z)-2-(4-decyl-3-oxo-1H-quinoxalin-2-ylidene)acetate (PubChem CID 139052119) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is ethyl (2Z)-2-(4-decyl-3-oxo-1H-quinoxalin-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(4-decyl-3-oxo-1H-quinoxalin-2-ylidene)acetate
PubChem CID139052119
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Nameethyl (2Z)-2-(4-decyl-3-oxo-1H-quinoxalin-2-ylidene)acetate
SMILESCCCCCCCCCCN1C(=O)/C(=C/C(=O)OCC)Nc2ccccc21
InChIInChI=1S/C22H32N2O3/c1-3-5-6-7-8-9-10-13-16-24-20-15-12-11-14-18(20)23-19(22(24)26)17-21(25)27-4-2/h11-12,14-15,17,23H,3-10,13,16H2,1-2H3/b19-17-
InChIKeyLMMXWMIUSRHEQI-ZPHPHTNESA-N
XLogP5.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(4-decyl-3-oxo-1H-quinoxalin-2-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(4-decyl-3-oxo-1H-quinoxalin-2-ylidene)acetate (CID 139052119) is ethyl (2Z)-2-(4-decyl-3-oxo-1H-quinoxalin-2-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(4-decyl-3-oxo-1H-quinoxalin-2-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(4-decyl-3-oxo-1H-quinoxalin-2-ylidene)acetate is CCCCCCCCCCN1C(=O)/C(=C/C(=O)OCC)Nc2ccccc21.
What is the InChIKey of ethyl (2Z)-2-(4-decyl-3-oxo-1H-quinoxalin-2-ylidene)acetate?
The InChIKey is LMMXWMIUSRHEQI-ZPHPHTNESA-N. The full InChI is InChI=1S/C22H32N2O3/c1-3-5-6-7-8-9-10-13-16-24-20-15-12-11-14-18(20)23-19(22(24)26)17-21(25)27-4-2/h11-12,14-15,17,23H,3-10,13,16H2,1-2H3/b19-17-.
What are the key properties of ethyl (2Z)-2-(4-decyl-3-oxo-1H-quinoxalin-2-ylidene)acetate?
ethyl (2Z)-2-(4-decyl-3-oxo-1H-quinoxalin-2-ylidene)acetate has a molecular weight of 372.51 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(4-decyl-3-oxo-1H-quinoxalin-2-ylidene)acetate is sourced from PubChem (CID 139052119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).