methyl (E)-4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate

C22H16F3NO2 — CID 132606589

IUPACmethyl (E)-4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate
SMILESCOC(=O)/C=C(/N1C=Cc2ccccc2C1C#Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C22H16F3NO2/c1-28-21(27)15-20(22(23,24)25)26-14-13-17-9-5-6-10-18(17)19(26)12-11-16-7-3-2-4-8-16/h2-10,13-15,19H,1H3/b20-15+
InChIKeyRDPOGQFALNRJCY-HMMYKYKNSA-N
MW383.37 g/mol
LogP4.68
Rot. Bonds2

About methyl (E)-4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate

methyl (E)-4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate (PubChem CID 132606589) has the molecular formula C22H16F3NO2 and a molecular weight of 383.37 g/mol. Its IUPAC name is methyl (E)-4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate
PubChem CID132606589
Molecular FormulaC22H16F3NO2
Molecular Weight383.37 g/mol
Exact Mass383.11
IUPAC Namemethyl (E)-4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate
SMILESCOC(=O)/C=C(/N1C=Cc2ccccc2C1C#Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C22H16F3NO2/c1-28-21(27)15-20(22(23,24)25)26-14-13-17-9-5-6-10-18(17)19(26)12-11-16-7-3-2-4-8-16/h2-10,13-15,19H,1H3/b20-15+
InChIKeyRDPOGQFALNRJCY-HMMYKYKNSA-N
XLogP4.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate?
The IUPAC name of methyl (E)-4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate (CID 132606589) is methyl (E)-4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate is COC(=O)/C=C(/N1C=Cc2ccccc2C1C#Cc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (E)-4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate?
The InChIKey is RDPOGQFALNRJCY-HMMYKYKNSA-N. The full InChI is InChI=1S/C22H16F3NO2/c1-28-21(27)15-20(22(23,24)25)26-14-13-17-9-5-6-10-18(17)19(26)12-11-16-7-3-2-4-8-16/h2-10,13-15,19H,1H3/b20-15+.
What are the key properties of methyl (E)-4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate?
methyl (E)-4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate has a molecular weight of 383.37 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate is sourced from PubChem (CID 132606589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).