ethyl (2E)-2-[(Z)-2-aminoethenyl]-3-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dienoate

C20H23F3N2O2 — CID 88890354

IUPACethyl (2E)-2-[(Z)-2-aminoethenyl]-3-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dienoate
SMILESC=C(/C(C)=C(\C=C/N)C(=O)OCC)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C20H23F3N2O2/c1-4-27-19(26)18(7-9-24)13(2)14(3)25-10-8-15-5-6-17(20(21,22)23)11-16(15)12-25/h5-7,9,11H,3-4,8,10,12,24H2,1-2H3/b9-7-,18-13+
InChIKeyGTAFBDKZQVYSMR-FGQDEARFSA-N
MW380.41 g/mol
LogP3.93
Rot. Bonds5

About ethyl (2E)-2-[(Z)-2-aminoethenyl]-3-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dienoate

ethyl (2E)-2-[(Z)-2-aminoethenyl]-3-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dienoate (PubChem CID 88890354) has the molecular formula C20H23F3N2O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is ethyl (2E)-2-[(Z)-2-aminoethenyl]-3-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(Z)-2-aminoethenyl]-3-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dienoate
PubChem CID88890354
Molecular FormulaC20H23F3N2O2
Molecular Weight380.41 g/mol
Exact Mass380.17
IUPAC Nameethyl (2E)-2-[(Z)-2-aminoethenyl]-3-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dienoate
SMILESC=C(/C(C)=C(\C=C/N)C(=O)OCC)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C20H23F3N2O2/c1-4-27-19(26)18(7-9-24)13(2)14(3)25-10-8-15-5-6-17(20(21,22)23)11-16(15)12-25/h5-7,9,11H,3-4,8,10,12,24H2,1-2H3/b9-7-,18-13+
InChIKeyGTAFBDKZQVYSMR-FGQDEARFSA-N
XLogP3.93
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(Z)-2-aminoethenyl]-3-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dienoate?
The IUPAC name of ethyl (2E)-2-[(Z)-2-aminoethenyl]-3-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dienoate (CID 88890354) is ethyl (2E)-2-[(Z)-2-aminoethenyl]-3-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E)-2-[(Z)-2-aminoethenyl]-3-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dienoate?
The canonical SMILES for ethyl (2E)-2-[(Z)-2-aminoethenyl]-3-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dienoate is C=C(/C(C)=C(\C=C/N)C(=O)OCC)N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of ethyl (2E)-2-[(Z)-2-aminoethenyl]-3-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dienoate?
The InChIKey is GTAFBDKZQVYSMR-FGQDEARFSA-N. The full InChI is InChI=1S/C20H23F3N2O2/c1-4-27-19(26)18(7-9-24)13(2)14(3)25-10-8-15-5-6-17(20(21,22)23)11-16(15)12-25/h5-7,9,11H,3-4,8,10,12,24H2,1-2H3/b9-7-,18-13+.
What are the key properties of ethyl (2E)-2-[(Z)-2-aminoethenyl]-3-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dienoate?
ethyl (2E)-2-[(Z)-2-aminoethenyl]-3-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dienoate has a molecular weight of 380.41 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(Z)-2-aminoethenyl]-3-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dienoate is sourced from PubChem (CID 88890354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).