ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]benzoate

C26H24F3NO2 — CID 67190183

IUPACethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3c2CN(Cc2cccc(C(F)(F)F)c2)CC3)c1
InChIInChI=1S/C26H24F3NO2/c1-2-32-25(31)21-9-4-8-20(15-21)23-11-5-7-19-12-13-30(17-24(19)23)16-18-6-3-10-22(14-18)26(27,28)29/h3-11,14-15H,2,12-13,16-17H2,1H3
InChIKeyOWZPQHFWLZUKHX-UHFFFAOYSA-N
MW439.48 g/mol
LogP6.11
Rot. Bonds5

About ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]benzoate

ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]benzoate (PubChem CID 67190183) has the molecular formula C26H24F3NO2 and a molecular weight of 439.48 g/mol. Its IUPAC name is ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]benzoate
PubChem CID67190183
Molecular FormulaC26H24F3NO2
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Nameethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3c2CN(Cc2cccc(C(F)(F)F)c2)CC3)c1
InChIInChI=1S/C26H24F3NO2/c1-2-32-25(31)21-9-4-8-20(15-21)23-11-5-7-19-12-13-30(17-24(19)23)16-18-6-3-10-22(14-18)26(27,28)29/h3-11,14-15H,2,12-13,16-17H2,1H3
InChIKeyOWZPQHFWLZUKHX-UHFFFAOYSA-N
XLogP6.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]benzoate with MolForge

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Related Compounds

ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid
CID 87301894
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane
CID 87302058
2-benzyl-8-phenyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 45263090
9-[[3-(trifluoromethyl)phenyl]methyl]-4,7,8,10-tetrahydro-1H-pyrido[3,4-f]quinoxaline-2,3-dione
CID 18788226
ethyl 1-benzyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691520
ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
CID 67184725
ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoate;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid
CID 87302196
ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
CID 75510653
ethyl 3-(2-methylphenyl)benzoate
CID 161279352
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
ethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate
CID 19279432
ethyl 3-(1-methyl-3,4-dihydronaphthalen-2-yl)benzoate
CID 135055607

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]benzoate?
The IUPAC name of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]benzoate (CID 67190183) is ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]benzoate?
The canonical SMILES for ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]benzoate is CCOC(=O)c1cccc(-c2cccc3c2CN(Cc2cccc(C(F)(F)F)c2)CC3)c1.
What is the InChIKey of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]benzoate?
The InChIKey is OWZPQHFWLZUKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO2/c1-2-32-25(31)21-9-4-8-20(15-21)23-11-5-7-19-12-13-30(17-24(19)23)16-18-6-3-10-22(14-18)26(27,28)29/h3-11,14-15H,2,12-13,16-17H2,1H3.
What are the key properties of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]benzoate?
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]benzoate has a molecular weight of 439.48 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]benzoate is sourced from PubChem (CID 67190183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).