1-[[3-[(4-chloro-3-methylphenyl)-propylarsanyl]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid

C22H26AsClFNO2 — CID 87368662

IUPAC1-[[3-[(4-chloro-3-methylphenyl)-propylarsanyl]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCC[As](c1ccc(Cl)c(C)c1)c1cccc(CN2CCC(C(=O)O)C2)c1F
InChIInChI=1S/C22H26AsClFNO2/c1-3-10-23(18-7-8-20(24)15(2)12-18)19-6-4-5-16(21(19)25)13-26-11-9-17(14-26)22(27)28/h4-8,12,17H,3,9-11,13-14H2,1-2H3,(H,27,28)
InChIKeyQFXYEIRJQFSJQE-UHFFFAOYSA-N
MW465.83 g/mol
LogP3.71
Rot. Bonds7

About 1-[[3-[(4-chloro-3-methylphenyl)-propylarsanyl]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid

1-[[3-[(4-chloro-3-methylphenyl)-propylarsanyl]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 87368662) has the molecular formula C22H26AsClFNO2 and a molecular weight of 465.83 g/mol. Its IUPAC name is 1-[[3-[(4-chloro-3-methylphenyl)-propylarsanyl]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[(4-chloro-3-methylphenyl)-propylarsanyl]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID87368662
Molecular FormulaC22H26AsClFNO2
Molecular Weight465.83 g/mol
Exact Mass465.09
IUPAC Name1-[[3-[(4-chloro-3-methylphenyl)-propylarsanyl]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCC[As](c1ccc(Cl)c(C)c1)c1cccc(CN2CCC(C(=O)O)C2)c1F
InChIInChI=1S/C22H26AsClFNO2/c1-3-10-23(18-7-8-20(24)15(2)12-18)19-6-4-5-16(21(19)25)13-26-11-9-17(14-26)22(27)28/h4-8,12,17H,3,9-11,13-14H2,1-2H3,(H,27,28)
InChIKeyQFXYEIRJQFSJQE-UHFFFAOYSA-N
XLogP3.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.83
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[3-[(4-chloro-3-methylphenyl)-propylarsanyl]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(4-chloro-3-methylphenyl)-propylarsanyl]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3-[(4-chloro-3-methylphenyl)-propylarsanyl]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid (CID 87368662) is 1-[[3-[(4-chloro-3-methylphenyl)-propylarsanyl]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-[(4-chloro-3-methylphenyl)-propylarsanyl]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-[(4-chloro-3-methylphenyl)-propylarsanyl]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid is CCC[As](c1ccc(Cl)c(C)c1)c1cccc(CN2CCC(C(=O)O)C2)c1F.
What is the InChIKey of 1-[[3-[(4-chloro-3-methylphenyl)-propylarsanyl]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QFXYEIRJQFSJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26AsClFNO2/c1-3-10-23(18-7-8-20(24)15(2)12-18)19-6-4-5-16(21(19)25)13-26-11-9-17(14-26)22(27)28/h4-8,12,17H,3,9-11,13-14H2,1-2H3,(H,27,28).
What are the key properties of 1-[[3-[(4-chloro-3-methylphenyl)-propylarsanyl]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid?
1-[[3-[(4-chloro-3-methylphenyl)-propylarsanyl]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 465.83 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(4-chloro-3-methylphenyl)-propylarsanyl]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 87368662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).