propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium-2-yl]methyl]benzoate

C27H23F3NO2+ — CID 138970203

IUPACpropan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium-2-yl]methyl]benzoate
SMILESCC(C)OC(=O)c1ccccc1C[n+]1ccc2ccccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H23F3NO2/c1-18(2)33-26(32)24-10-6-4-8-21(24)17-31-16-15-19-7-3-5-9-23(19)25(31)20-11-13-22(14-12-20)27(28,29)30/h3-16,18H,17H2,1-2H3/q+1
InChIKeyHXDOBBNOBBWKCX-UHFFFAOYSA-N
MW450.48 g/mol
LogP6.43
Rot. Bonds5

About propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium-2-yl]methyl]benzoate

propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium-2-yl]methyl]benzoate (PubChem CID 138970203) has the molecular formula C27H23F3NO2+ and a molecular weight of 450.48 g/mol. Its IUPAC name is propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium-2-yl]methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium-2-yl]methyl]benzoate
PubChem CID138970203
Molecular FormulaC27H23F3NO2+
Molecular Weight450.48 g/mol
Exact Mass450.17
IUPAC Namepropan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium-2-yl]methyl]benzoate
SMILESCC(C)OC(=O)c1ccccc1C[n+]1ccc2ccccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H23F3NO2/c1-18(2)33-26(32)24-10-6-4-8-21(24)17-31-16-15-19-7-3-5-9-23(19)25(31)20-11-13-22(14-12-20)27(28,29)30/h3-16,18H,17H2,1-2H3/q+1
InChIKeyHXDOBBNOBBWKCX-UHFFFAOYSA-N
XLogP6.43
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.48
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium-2-yl]methyl]benzoate with MolForge

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Related Compounds

Methyl 6-pyridin-3-yl-2-naphthoate
CID 11594132
Benzoic acid 4-isoquinolin-1-yl-1-phenethyl-piperidin-4-yl ester
CID 319767
2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-6-yl)ethyl benzoate
CID 294609
Ethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate
CID 72948428
Ethyl 4-(1-benzylindol-3-yl)benzoate
CID 118714099
Ethyl isoquinolin-3-carboxylate
CID 11435602
Isoquinolin-1-yl(phenyl)methyl benzoate
CID 230508
2-Oxo-2-phenylethyl 4-(quinoxalin-2-yl)benzoate
CID 1910210
(3,3-Dimethyl-2-oxobutyl) 2-pyridin-4-ylquinoline-4-carboxylate
CID 2435952
Isoquinolylphenylmethyl 3-nitrobenzoate
CID 4592412
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-fluorobenzoate
CID 11921403
(3-Phenyl-4-isoquinolinyl)methyl 2-(trifluoromethyl)benzoate
CID 25058399

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium-2-yl]methyl]benzoate?
The IUPAC name of propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium-2-yl]methyl]benzoate (CID 138970203) is propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium-2-yl]methyl]benzoate.
What is the SMILES notation for propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium-2-yl]methyl]benzoate?
The canonical SMILES for propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium-2-yl]methyl]benzoate is CC(C)OC(=O)c1ccccc1C[n+]1ccc2ccccc2c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium-2-yl]methyl]benzoate?
The InChIKey is HXDOBBNOBBWKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3NO2/c1-18(2)33-26(32)24-10-6-4-8-21(24)17-31-16-15-19-7-3-5-9-23(19)25(31)20-11-13-22(14-12-20)27(28,29)30/h3-16,18H,17H2,1-2H3/q+1.
What are the key properties of propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium-2-yl]methyl]benzoate?
propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium-2-yl]methyl]benzoate has a molecular weight of 450.48 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium-2-yl]methyl]benzoate is sourced from PubChem (CID 138970203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).