ethyl (E)-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate

C17H13F3N2O3 — CID 59198853

IUPACethyl (E)-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C17H13F3N2O3/c1-2-25-15(23)8-5-11-4-7-14-16(24)21-12-9-10(17(18,19)20)3-6-13(12)22(11)14/h3-9H,2H2,1H3,(H,21,24)/b8-5+
InChIKeyADHYDMXWJIHWHS-VMPITWQZSA-N
MW350.30 g/mol
LogP3.38
Rot. Bonds3

About ethyl (E)-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate

ethyl (E)-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate (PubChem CID 59198853) has the molecular formula C17H13F3N2O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is ethyl (E)-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate
PubChem CID59198853
Molecular FormulaC17H13F3N2O3
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Nameethyl (E)-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C17H13F3N2O3/c1-2-25-15(23)8-5-11-4-7-14-16(24)21-12-9-10(17(18,19)20)3-6-13(12)22(11)14/h3-9H,2H2,1H3,(H,21,24)/b8-5+
InChIKeyADHYDMXWJIHWHS-VMPITWQZSA-N
XLogP3.38
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.38
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

3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid
CID 68705063
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
1-methyl-8-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-4-one
CID 151888747
ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169481036
ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 169091906
3-[2-ethyl-3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid
CID 59198926
ethyl 3-oxo-7-(trifluoromethyl)-4H-quinoxaline-2-carboxylate
CID 10062508
1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carbaldehyde
CID 15224977
ethyl 3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoate
CID 169480857
ethyl 3-[2-(2,2,2-trifluoroethylcarbamoyl)-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 76590475
ethyl (E)-3-(5-formyl-1-methylpyrrol-2-yl)prop-2-enoate
CID 122163598
[3-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-1-hydroxypropyl]oxidanium
CID 143692588

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate (CID 59198853) is ethyl (E)-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12.
What is the InChIKey of ethyl (E)-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate?
The InChIKey is ADHYDMXWJIHWHS-VMPITWQZSA-N. The full InChI is InChI=1S/C17H13F3N2O3/c1-2-25-15(23)8-5-11-4-7-14-16(24)21-12-9-10(17(18,19)20)3-6-13(12)22(11)14/h3-9H,2H2,1H3,(H,21,24)/b8-5+.
What are the key properties of ethyl (E)-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate?
ethyl (E)-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate has a molecular weight of 350.30 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate is sourced from PubChem (CID 59198853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).