tert-butyl 3-[6-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate

C24H27ClF3NO3 — CID 69174089

IUPACtert-butyl 3-[6-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCc2cc(COc3ccc(Cl)c(C(F)(F)F)c3)ccc2C1
InChIInChI=1S/C24H27ClF3NO3/c1-23(2,3)32-22(30)9-11-29-10-8-17-12-16(4-5-18(17)14-29)15-31-19-6-7-21(25)20(13-19)24(26,27)28/h4-7,12-13H,8-11,14-15H2,1-3H3
InChIKeyJNGYVXITUGGTSY-UHFFFAOYSA-N
MW469.93 g/mol
LogP6.03
Rot. Bonds6

About tert-butyl 3-[6-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate

tert-butyl 3-[6-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate (PubChem CID 69174089) has the molecular formula C24H27ClF3NO3 and a molecular weight of 469.93 g/mol. Its IUPAC name is tert-butyl 3-[6-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[6-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
PubChem CID69174089
Molecular FormulaC24H27ClF3NO3
Molecular Weight469.93 g/mol
Exact Mass469.16
IUPAC Nametert-butyl 3-[6-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCc2cc(COc3ccc(Cl)c(C(F)(F)F)c3)ccc2C1
InChIInChI=1S/C24H27ClF3NO3/c1-23(2,3)32-22(30)9-11-29-10-8-17-12-16(4-5-18(17)14-29)15-31-19-6-7-21(25)20(13-19)24(26,27)28/h4-7,12-13H,8-11,14-15H2,1-3H3
InChIKeyJNGYVXITUGGTSY-UHFFFAOYSA-N
XLogP6.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.93
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?
The IUPAC name of tert-butyl 3-[6-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate (CID 69174089) is tert-butyl 3-[6-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[6-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?
The canonical SMILES for tert-butyl 3-[6-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate is CC(C)(C)OC(=O)CCN1CCc2cc(COc3ccc(Cl)c(C(F)(F)F)c3)ccc2C1.
What is the InChIKey of tert-butyl 3-[6-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?
The InChIKey is JNGYVXITUGGTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3NO3/c1-23(2,3)32-22(30)9-11-29-10-8-17-12-16(4-5-18(17)14-29)15-31-19-6-7-21(25)20(13-19)24(26,27)28/h4-7,12-13H,8-11,14-15H2,1-3H3.
What are the key properties of tert-butyl 3-[6-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?
tert-butyl 3-[6-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate has a molecular weight of 469.93 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoate is sourced from PubChem (CID 69174089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).