[3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]phenyl] 2,2,2-trifluoroacetate

C28H28F3NO4 — CID 155284151

IUPAC[3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]phenyl] 2,2,2-trifluoroacetate
SMILESCOc1cc2c(cc1OCCc1cccc(OC(=O)C(F)(F)F)c1)C(c1ccc(C)cc1C)NCC2
InChIInChI=1S/C28H28F3NO4/c1-17-7-8-22(18(2)13-17)26-23-16-25(24(34-3)15-20(23)9-11-32-26)35-12-10-19-5-4-6-21(14-19)36-27(33)28(29,30)31/h4-8,13-16,26,32H,9-12H2,1-3H3
InChIKeyXSPREDYPTYTHMR-UHFFFAOYSA-N
MW499.53 g/mol
LogP5.64
Rot. Bonds7

About [3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]phenyl] 2,2,2-trifluoroacetate

[3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 155284151) has the molecular formula C28H28F3NO4 and a molecular weight of 499.53 g/mol. Its IUPAC name is [3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]phenyl] 2,2,2-trifluoroacetate
PubChem CID155284151
Molecular FormulaC28H28F3NO4
Molecular Weight499.53 g/mol
Exact Mass499.20
IUPAC Name[3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]phenyl] 2,2,2-trifluoroacetate
SMILESCOc1cc2c(cc1OCCc1cccc(OC(=O)C(F)(F)F)c1)C(c1ccc(C)cc1C)NCC2
InChIInChI=1S/C28H28F3NO4/c1-17-7-8-22(18(2)13-17)26-23-16-25(24(34-3)15-20(23)9-11-32-26)35-12-10-19-5-4-6-21(14-19)36-27(33)28(29,30)31/h4-8,13-16,26,32H,9-12H2,1-3H3
InChIKeyXSPREDYPTYTHMR-UHFFFAOYSA-N
XLogP5.64
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]phenyl] 2,2,2-trifluoroacetate (CID 155284151) is [3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]phenyl] 2,2,2-trifluoroacetate is COc1cc2c(cc1OCCc1cccc(OC(=O)C(F)(F)F)c1)C(c1ccc(C)cc1C)NCC2.
What is the InChIKey of [3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is XSPREDYPTYTHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO4/c1-17-7-8-22(18(2)13-17)26-23-16-25(24(34-3)15-20(23)9-11-32-26)35-12-10-19-5-4-6-21(14-19)36-27(33)28(29,30)31/h4-8,13-16,26,32H,9-12H2,1-3H3.
What are the key properties of [3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]phenyl] 2,2,2-trifluoroacetate?
[3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 499.53 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155284151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).