[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate

C25H18ClFN2O4 — CID 2411151

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
SMILESO=C1CN(C(=O)COC(=O)/C(=C/c2ccc(Cl)cc2)c2ccc(F)cc2)c2ccccc2N1
InChIInChI=1S/C25H18ClFN2O4/c26-18-9-5-16(6-10-18)13-20(17-7-11-19(27)12-8-17)25(32)33-15-24(31)29-14-23(30)28-21-3-1-2-4-22(21)29/h1-13H,14-15H2,(H,28,30)/b20-13+
InChIKeyOLGHAZFJKKXEAH-DEDYPNTBSA-N
MW464.88 g/mol
LogP4.55
Rot. Bonds5

About [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate (PubChem CID 2411151) has the molecular formula C25H18ClFN2O4 and a molecular weight of 464.88 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
PubChem CID2411151
Molecular FormulaC25H18ClFN2O4
Molecular Weight464.88 g/mol
Exact Mass464.09
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
SMILESO=C1CN(C(=O)COC(=O)/C(=C/c2ccc(Cl)cc2)c2ccc(F)cc2)c2ccccc2N1
InChIInChI=1S/C25H18ClFN2O4/c26-18-9-5-16(6-10-18)13-20(17-7-11-19(27)12-8-17)25(32)33-15-24(31)29-14-23(30)28-21-3-1-2-4-22(21)29/h1-13H,14-15H2,(H,28,30)/b20-13+
InChIKeyOLGHAZFJKKXEAH-DEDYPNTBSA-N
XLogP4.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate (CID 2411151) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate is O=C1CN(C(=O)COC(=O)/C(=C/c2ccc(Cl)cc2)c2ccc(F)cc2)c2ccccc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?
The InChIKey is OLGHAZFJKKXEAH-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H18ClFN2O4/c26-18-9-5-16(6-10-18)13-20(17-7-11-19(27)12-8-17)25(32)33-15-24(31)29-14-23(30)28-21-3-1-2-4-22(21)29/h1-13H,14-15H2,(H,28,30)/b20-13+.
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate has a molecular weight of 464.88 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2411151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).