3-[3-(carboxymethyl)phenoxy]propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-(2,2-diphenylethyl)azanium

C33H32ClF3NO3+ — CID 78224549

IUPAC3-[3-(carboxymethyl)phenoxy]propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-(2,2-diphenylethyl)azanium
SMILESO=C(O)Cc1cccc(OCCC[NH+](Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)/p+1
InChIKeyNAXSRXHZFIBFMI-UHFFFAOYSA-O
MW583.07 g/mol
LogP6.67
Rot. Bonds13

About 3-[3-(carboxymethyl)phenoxy]propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-(2,2-diphenylethyl)azanium

3-[3-(carboxymethyl)phenoxy]propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-(2,2-diphenylethyl)azanium (PubChem CID 78224549) has the molecular formula C33H32ClF3NO3+ and a molecular weight of 583.07 g/mol. Its IUPAC name is 3-[3-(carboxymethyl)phenoxy]propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-(2,2-diphenylethyl)azanium.

Molecular Properties

Compound Name3-[3-(carboxymethyl)phenoxy]propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-(2,2-diphenylethyl)azanium
PubChem CID78224549
Molecular FormulaC33H32ClF3NO3+
Molecular Weight583.07 g/mol
Exact Mass582.20
IUPAC Name3-[3-(carboxymethyl)phenoxy]propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-(2,2-diphenylethyl)azanium
SMILESO=C(O)Cc1cccc(OCCC[NH+](Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)/p+1
InChIKeyNAXSRXHZFIBFMI-UHFFFAOYSA-O
XLogP6.67
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.07
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(carboxymethyl)phenoxy]propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-(2,2-diphenylethyl)azanium?
The IUPAC name of 3-[3-(carboxymethyl)phenoxy]propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-(2,2-diphenylethyl)azanium (CID 78224549) is 3-[3-(carboxymethyl)phenoxy]propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-(2,2-diphenylethyl)azanium.
What is the SMILES notation for 3-[3-(carboxymethyl)phenoxy]propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-(2,2-diphenylethyl)azanium?
The canonical SMILES for 3-[3-(carboxymethyl)phenoxy]propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-(2,2-diphenylethyl)azanium is O=C(O)Cc1cccc(OCCC[NH+](Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-[3-(carboxymethyl)phenoxy]propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-(2,2-diphenylethyl)azanium?
The InChIKey is NAXSRXHZFIBFMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)/p+1.
What are the key properties of 3-[3-(carboxymethyl)phenoxy]propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-(2,2-diphenylethyl)azanium?
3-[3-(carboxymethyl)phenoxy]propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-(2,2-diphenylethyl)azanium has a molecular weight of 583.07 g/mol, XLogP of 6.67, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(carboxymethyl)phenoxy]propyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-(2,2-diphenylethyl)azanium is sourced from PubChem (CID 78224549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).