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

C30H23ClF3NO2 — CID 67594535

IUPAC[2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(Oc1ccc2c(c1)CCN(Cc1cccc(Cl)c1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H23ClF3NO2/c31-25-5-3-4-20(16-25)18-35-15-14-22-17-26(13-10-23(22)19-35)37-29(36)28-7-2-1-6-27(28)21-8-11-24(12-9-21)30(32,33)34/h1-13,16-17H,14-15,18-19H2
InChIKeyBAKIYQLZEDQZSP-UHFFFAOYSA-N
MW521.97 g/mol
LogP7.80
Rot. Bonds5

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

[2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 67594535) has the molecular formula C30H23ClF3NO2 and a molecular weight of 521.97 g/mol. Its IUPAC name is [2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name[2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID67594535
Molecular FormulaC30H23ClF3NO2
Molecular Weight521.97 g/mol
Exact Mass521.14
IUPAC Name[2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(Oc1ccc2c(c1)CCN(Cc1cccc(Cl)c1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H23ClF3NO2/c31-25-5-3-4-20(16-25)18-35-15-14-22-17-26(13-10-23(22)19-35)37-29(36)28-7-2-1-6-27(28)21-8-11-24(12-9-21)30(32,33)34/h1-13,16-17H,14-15,18-19H2
InChIKeyBAKIYQLZEDQZSP-UHFFFAOYSA-N
XLogP7.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.97
LogP ≤ 57.80
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-[(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-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67594157
[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
N-[2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54212965
[1-carbamoyl-2-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 57068636
2-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-amine;2-[4-(trifluoromethyl)phenyl]benzoic acid
CID 162621342
[6-(4-benzylpiperazin-1-yl)-3-pyridinyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 91078707
N-[2-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54565598
(1-carbamoyl-2-octadecanoyl-3,4-dihydro-1H-isoquinolin-6-yl) 2-[4-(trifluoromethyl)phenyl]benzoate
CID 57166252

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of [2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 67594535) is [2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for [2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for [2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is O=C(Oc1ccc2c(c1)CCN(Cc1cccc(Cl)c1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is BAKIYQLZEDQZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF3NO2/c31-25-5-3-4-20(16-25)18-35-15-14-22-17-26(13-10-23(22)19-35)37-29(36)28-7-2-1-6-27(28)21-8-11-24(12-9-21)30(32,33)34/h1-13,16-17H,14-15,18-19H2.
What are the key properties of [2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
[2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 521.97 g/mol, XLogP of 7.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 67594535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).