1-(2-bromoethoxy)-4-chlorobenzene;3-(4-chlorophenoxy)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpyrrolidine;3-(4-chlorophenoxy)-3-methylpyrrolidine

C38H43BrCl4N2O4 — CID 158289546

IUPAC1-(2-bromoethoxy)-4-chlorobenzene;3-(4-chlorophenoxy)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpyrrolidine;3-(4-chlorophenoxy)-3-methylpyrrolidine
SMILESCC1(Oc2ccc(Cl)cc2)CCN(CCOc2ccc(Cl)cc2)C1.CC1(Oc2ccc(Cl)cc2)CCNC1.Clc1ccc(OCCBr)cc1
InChIInChI=1S/C19H21Cl2NO2.C11H14ClNO.C8H8BrClO/c1-19(24-18-8-4-16(21)5-9-18)10-11-22(14-19)12-13-23-17-6-2-15(20)3-7-17;1-11(6-7-13-8-11)14-10-4-2-9(12)3-5-10;9-5-6-11-8-3-1-7(10)2-4-8/h2-9H,10-14H2,1H3;2-5,13H,6-8H2,1H3;1-4H,5-6H2
InChIKeyGLEPHDUTCUASNI-UHFFFAOYSA-N
MW813.49 g/mol
LogP10.50
Rot. Bonds11

About 1-(2-bromoethoxy)-4-chlorobenzene;3-(4-chlorophenoxy)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpyrrolidine;3-(4-chlorophenoxy)-3-methylpyrrolidine

1-(2-bromoethoxy)-4-chlorobenzene;3-(4-chlorophenoxy)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpyrrolidine;3-(4-chlorophenoxy)-3-methylpyrrolidine (PubChem CID 158289546) has the molecular formula C38H43BrCl4N2O4 and a molecular weight of 813.49 g/mol. Its IUPAC name is 1-(2-bromoethoxy)-4-chlorobenzene;3-(4-chlorophenoxy)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpyrrolidine;3-(4-chlorophenoxy)-3-methylpyrrolidine.

Molecular Properties

Compound Name1-(2-bromoethoxy)-4-chlorobenzene;3-(4-chlorophenoxy)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpyrrolidine;3-(4-chlorophenoxy)-3-methylpyrrolidine
PubChem CID158289546
Molecular FormulaC38H43BrCl4N2O4
Molecular Weight813.49 g/mol
Exact Mass810.12
IUPAC Name1-(2-bromoethoxy)-4-chlorobenzene;3-(4-chlorophenoxy)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpyrrolidine;3-(4-chlorophenoxy)-3-methylpyrrolidine
SMILESCC1(Oc2ccc(Cl)cc2)CCN(CCOc2ccc(Cl)cc2)C1.CC1(Oc2ccc(Cl)cc2)CCNC1.Clc1ccc(OCCBr)cc1
InChIInChI=1S/C19H21Cl2NO2.C11H14ClNO.C8H8BrClO/c1-19(24-18-8-4-16(21)5-9-18)10-11-22(14-19)12-13-23-17-6-2-15(20)3-7-17;1-11(6-7-13-8-11)14-10-4-2-9(12)3-5-10;9-5-6-11-8-3-1-7(10)2-4-8/h2-9H,10-14H2,1H3;2-5,13H,6-8H2,1H3;1-4H,5-6H2
InChIKeyGLEPHDUTCUASNI-UHFFFAOYSA-N
XLogP10.50
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.49
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromoethoxy)-2-fluorobenzene;3-(4-chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-3-methylpyrrolidine;3-(4-chlorophenoxy)-3-methylpyrrolidine
CID 160904736
6-(4-bromobutoxy)-1,3-benzothiazole;3-(4-chlorophenoxy)-3-methylpyrrolidine;6-[4-[3-(4-chlorophenoxy)-3-methylpyrrolidin-1-yl]butoxy]-1,3-benzothiazole
CID 161002241
1-(2-bromoethoxy)-2-fluorobenzene;4-(4-chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-4-methylpiperidine;4-(4-chlorophenoxy)-4-methylpiperidine;hydrochloride
CID 162238753
1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride
CID 158779869
3-(4-chlorophenoxy)-1-[2-(3-ethenylphenoxy)ethyl]-3-methylpyrrolidine
CID 121430055
3-(3-chlorophenoxy)-3-methyl-1-(2-phenoxyethyl)pyrrolidine
CID 121418539
4-(4-chlorophenoxy)-4-methyl-1-(4-phenoxybutyl)piperidine
CID 121418465
4-(2-chlorophenoxy)-1-[2-(4-fluorophenoxy)ethyl]-4-methylpiperidine
CID 121418729
1-[2-(4-chlorophenoxy)ethyl]-4-methylazepan-4-ol
CID 107407990
3-(2-chlorophenoxy)-3-methyl-1-(2-phenoxyethyl)piperidine
CID 121418378
4-(4-chlorophenoxy)-1-[2-(5-fluoro-2-methoxyphenoxy)ethyl]-4-methylpiperidine
CID 121418386
2-methyl-6-[3-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]oxyaniline
CID 145107872

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethoxy)-4-chlorobenzene;3-(4-chlorophenoxy)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpyrrolidine;3-(4-chlorophenoxy)-3-methylpyrrolidine?
The IUPAC name of 1-(2-bromoethoxy)-4-chlorobenzene;3-(4-chlorophenoxy)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpyrrolidine;3-(4-chlorophenoxy)-3-methylpyrrolidine (CID 158289546) is 1-(2-bromoethoxy)-4-chlorobenzene;3-(4-chlorophenoxy)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpyrrolidine;3-(4-chlorophenoxy)-3-methylpyrrolidine.
What is the SMILES notation for 1-(2-bromoethoxy)-4-chlorobenzene;3-(4-chlorophenoxy)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpyrrolidine;3-(4-chlorophenoxy)-3-methylpyrrolidine?
The canonical SMILES for 1-(2-bromoethoxy)-4-chlorobenzene;3-(4-chlorophenoxy)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpyrrolidine;3-(4-chlorophenoxy)-3-methylpyrrolidine is CC1(Oc2ccc(Cl)cc2)CCN(CCOc2ccc(Cl)cc2)C1.CC1(Oc2ccc(Cl)cc2)CCNC1.Clc1ccc(OCCBr)cc1.
What is the InChIKey of 1-(2-bromoethoxy)-4-chlorobenzene;3-(4-chlorophenoxy)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpyrrolidine;3-(4-chlorophenoxy)-3-methylpyrrolidine?
The InChIKey is GLEPHDUTCUASNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO2.C11H14ClNO.C8H8BrClO/c1-19(24-18-8-4-16(21)5-9-18)10-11-22(14-19)12-13-23-17-6-2-15(20)3-7-17;1-11(6-7-13-8-11)14-10-4-2-9(12)3-5-10;9-5-6-11-8-3-1-7(10)2-4-8/h2-9H,10-14H2,1H3;2-5,13H,6-8H2,1H3;1-4H,5-6H2.
What are the key properties of 1-(2-bromoethoxy)-4-chlorobenzene;3-(4-chlorophenoxy)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpyrrolidine;3-(4-chlorophenoxy)-3-methylpyrrolidine?
1-(2-bromoethoxy)-4-chlorobenzene;3-(4-chlorophenoxy)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpyrrolidine;3-(4-chlorophenoxy)-3-methylpyrrolidine has a molecular weight of 813.49 g/mol, XLogP of 10.50, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethoxy)-4-chlorobenzene;3-(4-chlorophenoxy)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpyrrolidine;3-(4-chlorophenoxy)-3-methylpyrrolidine is sourced from PubChem (CID 158289546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).