ethyl 2-benzyl-4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-3-carboxylate

C20H18F3NO3 — CID 58629605

IUPACethyl 2-benzyl-4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-3-carboxylate
SMILESCCOC(=O)C1C(=O)c2ccc(C(F)(F)F)cc2CN1Cc1ccccc1
InChIInChI=1S/C20H18F3NO3/c1-2-27-19(26)17-18(25)16-9-8-15(20(21,22)23)10-14(16)12-24(17)11-13-6-4-3-5-7-13/h3-10,17H,2,11-12H2,1H3
InChIKeyHIIJFPFPDAUWFD-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.84
Rot. Bonds4

About ethyl 2-benzyl-4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-3-carboxylate

ethyl 2-benzyl-4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-3-carboxylate (PubChem CID 58629605) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is ethyl 2-benzyl-4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-3-carboxylate
PubChem CID58629605
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Nameethyl 2-benzyl-4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-3-carboxylate
SMILESCCOC(=O)C1C(=O)c2ccc(C(F)(F)F)cc2CN1Cc1ccccc1
InChIInChI=1S/C20H18F3NO3/c1-2-27-19(26)17-18(25)16-9-8-15(20(21,22)23)10-14(16)12-24(17)11-13-6-4-3-5-7-13/h3-10,17H,2,11-12H2,1H3
InChIKeyHIIJFPFPDAUWFD-UHFFFAOYSA-N
XLogP3.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-methoxy-4-oxo-2-phenyl-1,3-dihydroisoquinoline-3-carboxylate
CID 22507161
ethyl (3R,5S)-1-benzyl-5-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 71537980
ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate
CID 101118480
2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17459602
ethyl 1-[2-[(3R)-1-benzylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187257
2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432665
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
ethyl 1-benzyl-2-[(4-methylbenzoyl)amino]piperidine-4-carboxylate
CID 22359958
methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224
[3-(trifluoromethyl)phenyl]methyl (2R,4S)-4-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 90353891
ethyl 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 14470232
1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-2-carboxamide
CID 66683745

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-benzyl-4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-3-carboxylate (CID 58629605) is ethyl 2-benzyl-4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-benzyl-4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-3-carboxylate is CCOC(=O)C1C(=O)c2ccc(C(F)(F)F)cc2CN1Cc1ccccc1.
What is the InChIKey of ethyl 2-benzyl-4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-3-carboxylate?
The InChIKey is HIIJFPFPDAUWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c1-2-27-19(26)17-18(25)16-9-8-15(20(21,22)23)10-14(16)12-24(17)11-13-6-4-3-5-7-13/h3-10,17H,2,11-12H2,1H3.
What are the key properties of ethyl 2-benzyl-4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-3-carboxylate?
ethyl 2-benzyl-4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-3-carboxylate has a molecular weight of 377.36 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-3-carboxylate is sourced from PubChem (CID 58629605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).