[2-(2-naphthalen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate

C35H26F3NO3 — CID 67593744

IUPAC[2-(2-naphthalen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(Oc1ccc2c(c1)CCN(C(=O)Cc1ccc3ccccc3c1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C35H26F3NO3/c36-35(37,38)29-14-11-25(12-15-29)31-7-3-4-8-32(31)34(41)42-30-16-13-28-22-39(18-17-27(28)21-30)33(40)20-23-9-10-24-5-1-2-6-26(24)19-23/h1-16,19,21H,17-18,20,22H2
InChIKeyFOKZATYDRSEHIC-UHFFFAOYSA-N
MW565.59 g/mol
LogP7.87
Rot. Bonds5

About [2-(2-naphthalen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate

[2-(2-naphthalen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 67593744) has the molecular formula C35H26F3NO3 and a molecular weight of 565.59 g/mol. Its IUPAC name is [2-(2-naphthalen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name[2-(2-naphthalen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID67593744
Molecular FormulaC35H26F3NO3
Molecular Weight565.59 g/mol
Exact Mass565.19
IUPAC Name[2-(2-naphthalen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(Oc1ccc2c(c1)CCN(C(=O)Cc1ccc3ccccc3c1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C35H26F3NO3/c36-35(37,38)29-14-11-25(12-15-29)31-7-3-4-8-32(31)34(41)42-30-16-13-28-22-39(18-17-27(28)21-30)33(40)20-23-9-10-24-5-1-2-6-26(24)19-23/h1-16,19,21H,17-18,20,22H2
InChIKeyFOKZATYDRSEHIC-UHFFFAOYSA-N
XLogP7.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.59
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-phenylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67595151
[2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67594492
[2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67594157
[2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67594535
[2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67593589
[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67594404
(1-carbamoyl-2-octadecanoyl-3,4-dihydro-1H-isoquinolin-6-yl) 2-[4-(trifluoromethyl)phenyl]benzoate
CID 57166252
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate
CID 55459920
[1-carbamoyl-2-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 57068636
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 8871575
7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175482125
2-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-amine;2-[4-(trifluoromethyl)phenyl]benzoic acid
CID 162621342

Frequently Asked Questions

What is the IUPAC name of [2-(2-naphthalen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of [2-(2-naphthalen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 67593744) is [2-(2-naphthalen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for [2-(2-naphthalen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for [2-(2-naphthalen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is O=C(Oc1ccc2c(c1)CCN(C(=O)Cc1ccc3ccccc3c1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-(2-naphthalen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is FOKZATYDRSEHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F3NO3/c36-35(37,38)29-14-11-25(12-15-29)31-7-3-4-8-32(31)34(41)42-30-16-13-28-22-39(18-17-27(28)21-30)33(40)20-23-9-10-24-5-1-2-6-26(24)19-23/h1-16,19,21H,17-18,20,22H2.
What are the key properties of [2-(2-naphthalen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
[2-(2-naphthalen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 565.59 g/mol, XLogP of 7.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-naphthalen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 67593744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).