ethyl (E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,2,2-trifluoroacetyl)but-2-enoate

C17H18F3NO3 — CID 21234946

IUPACethyl (E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,2,2-trifluoroacetyl)but-2-enoate
SMILESCCOC(=O)/C(C(=O)C(F)(F)F)=C(\C)N1CCc2ccccc2C1
InChIInChI=1S/C17H18F3NO3/c1-3-24-16(23)14(15(22)17(18,19)20)11(2)21-9-8-12-6-4-5-7-13(12)10-21/h4-7H,3,8-10H2,1-2H3/b14-11+
InChIKeyNRQPQNCQIWZDDA-SDNWHVSQSA-N
MW341.33 g/mol
LogP3.01
Rot. Bonds4

About ethyl (E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,2,2-trifluoroacetyl)but-2-enoate

ethyl (E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,2,2-trifluoroacetyl)but-2-enoate (PubChem CID 21234946) has the molecular formula C17H18F3NO3 and a molecular weight of 341.33 g/mol. Its IUPAC name is ethyl (E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,2,2-trifluoroacetyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,2,2-trifluoroacetyl)but-2-enoate
PubChem CID21234946
Molecular FormulaC17H18F3NO3
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Nameethyl (E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,2,2-trifluoroacetyl)but-2-enoate
SMILESCCOC(=O)/C(C(=O)C(F)(F)F)=C(\C)N1CCc2ccccc2C1
InChIInChI=1S/C17H18F3NO3/c1-3-24-16(23)14(15(22)17(18,19)20)11(2)21-9-8-12-6-4-5-7-13(12)10-21/h4-7H,3,8-10H2,1-2H3/b14-11+
InChIKeyNRQPQNCQIWZDDA-SDNWHVSQSA-N
XLogP3.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.01
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

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CID 20156784
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CID 22159963
1-(2,6-Difluorobenzyl)-2,6-dimethyl-3-bromo-5-ethoxycarbonyl-4-pyridone
CID 22327227
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
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4-Hydroxy-6-(2-trifluoromethyl-phenyl)-nicotinic acid ethyl ester
CID 59015787
ethyl 1-[[2-(difluoromethyl)phenyl]methyl]-3,6-dimethyl-2H-pyridine-5-carboxylate
CID 129300752
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
4-(1-ethyl-5,6-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 161593127
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,2,2-trifluoroacetyl)but-2-enoate?
The IUPAC name of ethyl (E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,2,2-trifluoroacetyl)but-2-enoate (CID 21234946) is ethyl (E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,2,2-trifluoroacetyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,2,2-trifluoroacetyl)but-2-enoate?
The canonical SMILES for ethyl (E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,2,2-trifluoroacetyl)but-2-enoate is CCOC(=O)/C(C(=O)C(F)(F)F)=C(\C)N1CCc2ccccc2C1.
What is the InChIKey of ethyl (E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,2,2-trifluoroacetyl)but-2-enoate?
The InChIKey is NRQPQNCQIWZDDA-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H18F3NO3/c1-3-24-16(23)14(15(22)17(18,19)20)11(2)21-9-8-12-6-4-5-7-13(12)10-21/h4-7H,3,8-10H2,1-2H3/b14-11+.
What are the key properties of ethyl (E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,2,2-trifluoroacetyl)but-2-enoate?
ethyl (E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,2,2-trifluoroacetyl)but-2-enoate has a molecular weight of 341.33 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,2,2-trifluoroacetyl)but-2-enoate is sourced from PubChem (CID 21234946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).