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

C32H26F3NO3 — CID 67594157

IUPAC[2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(Oc1ccc2c(c1)CCN(C(=O)CCc1ccccc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H26F3NO3/c33-32(34,35)26-14-11-23(12-15-26)28-8-4-5-9-29(28)31(38)39-27-16-13-25-21-36(19-18-24(25)20-27)30(37)17-10-22-6-2-1-3-7-22/h1-9,11-16,20H,10,17-19,21H2
InChIKeyBLJNEPWBZNHQIO-UHFFFAOYSA-N
MW529.56 g/mol
LogP7.11
Rot. Bonds6

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

[2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 67594157) has the molecular formula C32H26F3NO3 and a molecular weight of 529.56 g/mol. Its IUPAC name is [2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name[2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID67594157
Molecular FormulaC32H26F3NO3
Molecular Weight529.56 g/mol
Exact Mass529.19
IUPAC Name[2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(Oc1ccc2c(c1)CCN(C(=O)CCc1ccccc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H26F3NO3/c33-32(34,35)26-14-11-23(12-15-26)28-8-4-5-9-29(28)31(38)39-27-16-13-25-21-36(19-18-24(25)20-27)30(37)17-10-22-6-2-1-3-7-22/h1-9,11-16,20H,10,17-19,21H2
InChIKeyBLJNEPWBZNHQIO-UHFFFAOYSA-N
XLogP7.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 57.11
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-naphthalen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67593744
[2-(2-thiophen-3-ylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67594492
[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-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 15718698
(1-carbamoyl-2-octadecanoyl-3,4-dihydro-1H-isoquinolin-6-yl) 2-[4-(trifluoromethyl)phenyl]benzoate
CID 57166252
[1-carbamoyl-2-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 57068636
3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110726101
[6-(4-benzylpiperazin-1-yl)-3-pyridinyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 91078707
N-[2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54212965

Frequently Asked Questions

What is the IUPAC name of [2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of [2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 67594157) is [2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for [2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for [2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is O=C(Oc1ccc2c(c1)CCN(C(=O)CCc1ccccc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is BLJNEPWBZNHQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3NO3/c33-32(34,35)26-14-11-23(12-15-26)28-8-4-5-9-29(28)31(38)39-27-16-13-25-21-36(19-18-24(25)20-27)30(37)17-10-22-6-2-1-3-7-22/h1-9,11-16,20H,10,17-19,21H2.
What are the key properties of [2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
[2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 529.56 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 67594157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).