ethyl (2E)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-4,4,4-trifluoro-3-oxobutanoate

C16H16F3NO3 — CID 21234939

IUPACethyl (2E)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)/C(=C/N1CCc2ccccc2C1)C(=O)C(F)(F)F
InChIInChI=1S/C16H16F3NO3/c1-2-23-15(22)13(14(21)16(17,18)19)10-20-8-7-11-5-3-4-6-12(11)9-20/h3-6,10H,2,7-9H2,1H3/b13-10+
InChIKeyQZAKISSAHFEYTE-JLHYYAGUSA-N
MW327.30 g/mol
LogP2.62
Rot. Bonds4

About ethyl (2E)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-4,4,4-trifluoro-3-oxobutanoate

ethyl (2E)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 21234939) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is ethyl (2E)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-4,4,4-trifluoro-3-oxobutanoate
PubChem CID21234939
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Nameethyl (2E)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)/C(=C/N1CCc2ccccc2C1)C(=O)C(F)(F)F
InChIInChI=1S/C16H16F3NO3/c1-2-23-15(22)13(14(21)16(17,18)19)10-20-8-7-11-5-3-4-6-12(11)9-20/h3-6,10H,2,7-9H2,1H3/b13-10+
InChIKeyQZAKISSAHFEYTE-JLHYYAGUSA-N
XLogP2.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-fluoro-4-oxo-1-[4-(trifluoromethyl)benzyl]-1,4-dihydropyridine-3-carboxylate
CID 2809328
1-(2,6-Difluorobenzyl)-2,6-dimethyl-3-ethoxycarbonyl-4-pyridone
CID 22327243
2-[Benzyl(methyl)amino]ethyl 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate
CID 56997981
Ethyl 1-[(3-fluorophenyl)methyl]-5-methyl-4-oxopyridine-3-carboxylate
CID 58067566
Ethyl 1-[(4-fluorophenyl)methyl]-5-methyl-4-oxopyridine-3-carboxylate
CID 58067755
4-Hydroxy-6-(2-trifluoromethyl-phenyl)-nicotinic acid ethyl ester
CID 59015787
ethyl 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 142415761
ethyl 9-benzyl-10-(difluoromethyl)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 142415810
ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylate
CID 142415944
Ethyl 9,10-difluoro-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
CID 11301669
Ethyl 9,10-difluoro-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 11427146
ethyl (E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,2,2-trifluoroacetyl)but-2-enoate
CID 21234946

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-4,4,4-trifluoro-3-oxobutanoate (CID 21234939) is ethyl (2E)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-4,4,4-trifluoro-3-oxobutanoate is CCOC(=O)/C(=C/N1CCc2ccccc2C1)C(=O)C(F)(F)F.
What is the InChIKey of ethyl (2E)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is QZAKISSAHFEYTE-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H16F3NO3/c1-2-23-15(22)13(14(21)16(17,18)19)10-20-8-7-11-5-3-4-6-12(11)9-20/h3-6,10H,2,7-9H2,1H3/b13-10+.
What are the key properties of ethyl (2E)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-4,4,4-trifluoro-3-oxobutanoate?
ethyl (2E)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 327.30 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 21234939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).