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

C37H28F3NO3 — CID 67595151

IUPAC[2-[2-(4-phenylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(Oc1ccc2c(c1)CCN(C(=O)Cc1ccc(-c3ccccc3)cc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C37H28F3NO3/c38-37(39,40)31-17-14-28(15-18-31)33-8-4-5-9-34(33)36(43)44-32-19-16-30-24-41(21-20-29(30)23-32)35(42)22-25-10-12-27(13-11-25)26-6-2-1-3-7-26/h1-19,23H,20-22,24H2
InChIKeyMLVBKJUWTIGTHM-UHFFFAOYSA-N
MW591.63 g/mol
LogP8.39
Rot. Bonds6

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

[2-[2-(4-phenylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 67595151) has the molecular formula C37H28F3NO3 and a molecular weight of 591.63 g/mol. Its IUPAC name is [2-[2-(4-phenylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name[2-[2-(4-phenylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID67595151
Molecular FormulaC37H28F3NO3
Molecular Weight591.63 g/mol
Exact Mass591.20
IUPAC Name[2-[2-(4-phenylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(Oc1ccc2c(c1)CCN(C(=O)Cc1ccc(-c3ccccc3)cc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C37H28F3NO3/c38-37(39,40)31-17-14-28(15-18-31)33-8-4-5-9-34(33)36(43)44-32-19-16-30-24-41(21-20-29(30)23-32)35(42)22-25-10-12-27(13-11-25)26-6-2-1-3-7-26/h1-19,23H,20-22,24H2
InChIKeyMLVBKJUWTIGTHM-UHFFFAOYSA-N
XLogP8.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 58.39
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-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-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
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate
CID 55459920
(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
[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]azanide;1-phenyl-4-(trifluoromethyl)benzene;2-[4-(trifluoromethyl)phenyl]benzoic acid
CID 158832382
[4-[2-[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 23641410
7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175482125

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-phenylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of [2-[2-(4-phenylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 67595151) is [2-[2-(4-phenylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for [2-[2-(4-phenylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for [2-[2-(4-phenylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is O=C(Oc1ccc2c(c1)CCN(C(=O)Cc1ccc(-c3ccccc3)cc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-[2-(4-phenylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is MLVBKJUWTIGTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F3NO3/c38-37(39,40)31-17-14-28(15-18-31)33-8-4-5-9-34(33)36(43)44-32-19-16-30-24-41(21-20-29(30)23-32)35(42)22-25-10-12-27(13-11-25)26-6-2-1-3-7-26/h1-19,23H,20-22,24H2.
What are the key properties of [2-[2-(4-phenylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
[2-[2-(4-phenylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 591.63 g/mol, XLogP of 8.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-phenylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 67595151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).