CAS 121264-04-8|3-{1-[2-(3,4-dichlorophenyl)-N-methylacetamido]-2-(pyrrolidin-1-yl)ethyl}phenoxyacetic acid hydrochloride|2-(3-{1-[2-(3,4-dichlorophenyl)-N-methylacetamido]-2-(pyrrolidin-1-yl)ethyl}...

General Information

Structure

Molecular Formula

C₂₃H₂₇Cl₃N₂O₄

Molecular Mass

501.83048

Exact Mass

500.10364039

Charge

InChI

InChI=1S/C23H26Cl2N2O4.ClH/c1-26(22(28)12-16-7-8-19(24)20(25)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)31-15-23(29)30;/h4-8,11,13,21H,2-3,9-10,12,14-15H2,1H3,(H,29,30);1H

InChIKey

FNDGLVOYAQNQPE-UHFFFAOYSA-N

Canonic Smiles

OC(=O)COc1cccc(c1)C(N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCC1.Cl

Isomeric Smiles

Cl.CN(C(CN1CCCC1)c1cc(OCC(=O)O)ccc1)C(=O)Cc1ccc(Cl)c(Cl)c1

Calculated Properties

JChem

Acid pKa

3.1956012

H Acceptors

H Donor

LogD (pH = 5.5)

1.2569684

LogD (pH = 7.4)

1.2211864

Log P

1.2570902

Molar Refractivity

120.9815

Polarizability

47.1759

Polar Surface Area

70.08

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

3-{1-[2-(3,4-dichlorophenyl)-N-methylacetamido]-2-(pyrrolidin-1-yl)ethyl}phenoxyacetic acid hydrochloride

IUPAC name

2-(3-{1-[2-(3,4-dichlorophenyl)-N-methylacetamido]-2-(pyrrolidin-1-yl)ethyl}phenoxy)acetic acid hydrochloride

Synonyms

4,4'-(2-ACETYL-1,3-GLYCEROL) BISANHYDRO MELLITATE(±)-1-[2,3-(Dihydro-7-methyl-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]-2-butanol hydrochlorideICI 204,448 hydrochlorideR,S-[3-[1-[[(3,4-Dichlorophenyl)acetyl]methylamino]-2-(1-pyrrolidinyl)ethyl] phenoxy]-acetic acid hydrochloride

Names and Identifiers

Registration numbers

MDL Number

PubChem SID

CAS Number

PubChem CID

Registration numbers

Properties