1-[4-(2-chlorophenyl)-3-(4-chlorophenyl)butyl]pyrrolidine;oxalic acid

C22H25Cl2NO4 — CID 171154959

IUPAC1-[4-(2-chlorophenyl)-3-(4-chlorophenyl)butyl]pyrrolidine;oxalic acid
SMILESClc1ccc(C(CCN2CCCC2)Cc2ccccc2Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H23Cl2N.C2H2O4/c21-19-9-7-16(8-10-19)17(11-14-23-12-3-4-13-23)15-18-5-1-2-6-20(18)22;3-1(4)2(5)6/h1-2,5-10,17H,3-4,11-15H2;(H,3,4)(H,5,6)
InChIKeyNWZUNJUMKQOTEP-UHFFFAOYSA-N
MW438.35 g/mol
LogP4.96
Rot. Bonds6

About 1-[4-(2-chlorophenyl)-3-(4-chlorophenyl)butyl]pyrrolidine;oxalic acid

1-[4-(2-chlorophenyl)-3-(4-chlorophenyl)butyl]pyrrolidine;oxalic acid (PubChem CID 171154959) has the molecular formula C22H25Cl2NO4 and a molecular weight of 438.35 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)-3-(4-chlorophenyl)butyl]pyrrolidine;oxalic acid.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)-3-(4-chlorophenyl)butyl]pyrrolidine;oxalic acid
PubChem CID171154959
Molecular FormulaC22H25Cl2NO4
Molecular Weight438.35 g/mol
Exact Mass437.12
IUPAC Name1-[4-(2-chlorophenyl)-3-(4-chlorophenyl)butyl]pyrrolidine;oxalic acid
SMILESClc1ccc(C(CCN2CCCC2)Cc2ccccc2Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H23Cl2N.C2H2O4/c21-19-9-7-16(8-10-19)17(11-14-23-12-3-4-13-23)15-18-5-1-2-6-20(18)22;3-1(4)2(5)6/h1-2,5-10,17H,3-4,11-15H2;(H,3,4)(H,5,6)
InChIKeyNWZUNJUMKQOTEP-UHFFFAOYSA-N
XLogP4.96
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-methylphenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;oxalic acid
CID 145948534
3-(2-Chlorobenzyl)pyrrolidine oxalate
CID 2735373
N-[4-(4-chlorophenyl)butyl]-N-methylheptan-1-amine;oxalic acid
CID 12951636
3-(4-Chlorophenyl)pyrrolidine oxalate
CID 17749748
3-(2-Chlorophenyl)pyrrolidine oxalate
CID 17749752
3-(4-Chlorobenzyl)pyrrolidine oxalate
CID 17749753
4-[Bis(4-chlorophenyl)methyl]piperidine;oxalic acid;hydrate
CID 23036429
Bis[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl] oxalate
CID 67151946
(3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;oxalic acid
CID 67618425
3-[3-(4-Chlorophenyl)pyrrolidin-1-yl]propanoic acid;hydrochloride
CID 67933065
Bis[3-[(2-chlorophenyl)methyl]pyrrolidin-1-yl] oxalate
CID 68684022
Bis[3-(4-chlorophenyl)pyrrolidin-1-yl] oxalate
CID 68684890

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)-3-(4-chlorophenyl)butyl]pyrrolidine;oxalic acid?
The IUPAC name of 1-[4-(2-chlorophenyl)-3-(4-chlorophenyl)butyl]pyrrolidine;oxalic acid (CID 171154959) is 1-[4-(2-chlorophenyl)-3-(4-chlorophenyl)butyl]pyrrolidine;oxalic acid.
What is the SMILES notation for 1-[4-(2-chlorophenyl)-3-(4-chlorophenyl)butyl]pyrrolidine;oxalic acid?
The canonical SMILES for 1-[4-(2-chlorophenyl)-3-(4-chlorophenyl)butyl]pyrrolidine;oxalic acid is Clc1ccc(C(CCN2CCCC2)Cc2ccccc2Cl)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(2-chlorophenyl)-3-(4-chlorophenyl)butyl]pyrrolidine;oxalic acid?
The InChIKey is NWZUNJUMKQOTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N.C2H2O4/c21-19-9-7-16(8-10-19)17(11-14-23-12-3-4-13-23)15-18-5-1-2-6-20(18)22;3-1(4)2(5)6/h1-2,5-10,17H,3-4,11-15H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(2-chlorophenyl)-3-(4-chlorophenyl)butyl]pyrrolidine;oxalic acid?
1-[4-(2-chlorophenyl)-3-(4-chlorophenyl)butyl]pyrrolidine;oxalic acid has a molecular weight of 438.35 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)-3-(4-chlorophenyl)butyl]pyrrolidine;oxalic acid is sourced from PubChem (CID 171154959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).