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

C20H15F3N2O4 — CID 7355456

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C1CN(C(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)c2ccccc2N1
InChIInChI=1S/C20H15F3N2O4/c21-20(22,23)14-8-5-13(6-9-14)7-10-19(28)29-12-18(27)25-11-17(26)24-15-3-1-2-4-16(15)25/h1-10H,11-12H2,(H,24,26)/b10-7+
InChIKeyDDSNVDMOFBVIDR-JXMROGBWSA-N
MW404.34 g/mol
LogP3.25
Rot. Bonds4

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

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 7355456) has the molecular formula C20H15F3N2O4 and a molecular weight of 404.34 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID7355456
Molecular FormulaC20H15F3N2O4
Molecular Weight404.34 g/mol
Exact Mass404.10
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C1CN(C(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)c2ccccc2N1
InChIInChI=1S/C20H15F3N2O4/c21-20(22,23)14-8-5-13(6-9-14)7-10-19(28)29-12-18(27)25-11-17(26)24-15-3-1-2-4-16(15)25/h1-10H,11-12H2,(H,24,26)/b10-7+
InChIKeyDDSNVDMOFBVIDR-JXMROGBWSA-N
XLogP3.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4035522
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 3407741
4-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 52561683
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191513
trans-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776857
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 43023425
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 4027660
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-fluorobenzoate
CID 2431024
N-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 50945050
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]benzoate
CID 3907000
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 5014477
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-methylbenzoate
CID 2506258

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 7355456) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is O=C1CN(C(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)c2ccccc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is DDSNVDMOFBVIDR-JXMROGBWSA-N. The full InChI is InChI=1S/C20H15F3N2O4/c21-20(22,23)14-8-5-13(6-9-14)7-10-19(28)29-12-18(27)25-11-17(26)24-15-3-1-2-4-16(15)25/h1-10H,11-12H2,(H,24,26)/b10-7+.
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 404.34 g/mol, XLogP of 3.25, 4 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-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 7355456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).