2-(2-bromo-4,6-dichlorophenoxy)-1-[4-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone

C20H16Br2Cl4N2O4 — CID 17096623

IUPAC2-(2-bromo-4,6-dichlorophenoxy)-1-[4-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone
SMILESO=C(COc1c(Cl)cc(Cl)cc1Br)N1CCN(C(=O)COc2c(Cl)cc(Cl)cc2Br)CC1
InChIInChI=1S/C20H16Br2Cl4N2O4/c21-13-5-11(23)7-15(25)19(13)31-9-17(29)27-1-2-28(4-3-27)18(30)10-32-20-14(22)6-12(24)8-16(20)26/h5-8H,1-4,9-10H2
InChIKeyQEXDRTYYQSCWLM-UHFFFAOYSA-N
MW649.98 g/mol
LogP5.95
Rot. Bonds6

About 2-(2-bromo-4,6-dichlorophenoxy)-1-[4-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone

2-(2-bromo-4,6-dichlorophenoxy)-1-[4-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone (PubChem CID 17096623) has the molecular formula C20H16Br2Cl4N2O4 and a molecular weight of 649.98 g/mol. Its IUPAC name is 2-(2-bromo-4,6-dichlorophenoxy)-1-[4-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromo-4,6-dichlorophenoxy)-1-[4-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone
PubChem CID17096623
Molecular FormulaC20H16Br2Cl4N2O4
Molecular Weight649.98 g/mol
Exact Mass645.82
IUPAC Name2-(2-bromo-4,6-dichlorophenoxy)-1-[4-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone
SMILESO=C(COc1c(Cl)cc(Cl)cc1Br)N1CCN(C(=O)COc2c(Cl)cc(Cl)cc2Br)CC1
InChIInChI=1S/C20H16Br2Cl4N2O4/c21-13-5-11(23)7-15(25)19(13)31-9-17(29)27-1-2-28(4-3-27)18(30)10-32-20-14(22)6-12(24)8-16(20)26/h5-8H,1-4,9-10H2
InChIKeyQEXDRTYYQSCWLM-UHFFFAOYSA-N
XLogP5.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.98
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
2-(2-bromo-4,6-dichlorophenoxy)acetamide
CID 17096616
3,5-dichloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde
CID 43516008
2-(4-amino-2,6-dibromophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 43169638
3,5-dichloro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzenesulfonamide
CID 82918055
methyl N-[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamate
CID 17096542
2-(4-bromo-2-chloro-6-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22263907
2-(2-bromo-4-chlorophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
CID 7303245
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3-methylphenoxy)ethanone
CID 22264828
2-(2,4-dibromophenoxy)-1-[4-[2-(2,4-dibromophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5163017
2-(2,4-dichloronaphthalen-1-yl)oxy-1-pyrrolidin-1-ylethanone
CID 38113540
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,6-dichlorophenoxy)-1-[4-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-bromo-4,6-dichlorophenoxy)-1-[4-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone (CID 17096623) is 2-(2-bromo-4,6-dichlorophenoxy)-1-[4-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bromo-4,6-dichlorophenoxy)-1-[4-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-bromo-4,6-dichlorophenoxy)-1-[4-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone is O=C(COc1c(Cl)cc(Cl)cc1Br)N1CCN(C(=O)COc2c(Cl)cc(Cl)cc2Br)CC1.
What is the InChIKey of 2-(2-bromo-4,6-dichlorophenoxy)-1-[4-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone?
The InChIKey is QEXDRTYYQSCWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2Cl4N2O4/c21-13-5-11(23)7-15(25)19(13)31-9-17(29)27-1-2-28(4-3-27)18(30)10-32-20-14(22)6-12(24)8-16(20)26/h5-8H,1-4,9-10H2.
What are the key properties of 2-(2-bromo-4,6-dichlorophenoxy)-1-[4-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone?
2-(2-bromo-4,6-dichlorophenoxy)-1-[4-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone has a molecular weight of 649.98 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,6-dichlorophenoxy)-1-[4-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 17096623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).