2,4,6-tribromo-3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde

C20H18Br3ClN2O3 — CID 22263727

IUPAC2,4,6-tribromo-3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde
SMILESO=Cc1c(Br)cc(Br)c(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1Br
InChIInChI=1S/C20H18Br3ClN2O3/c21-16-9-17(22)20(19(23)15(16)11-27)29-12-18(28)26-7-5-25(6-8-26)10-13-1-3-14(24)4-2-13/h1-4,9,11H,5-8,10,12H2
InChIKeyYDZIZRCLHKFTPP-UHFFFAOYSA-N
MW609.54 g/mol
LogP5.16
Rot. Bonds6

About 2,4,6-tribromo-3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde

2,4,6-tribromo-3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde (PubChem CID 22263727) has the molecular formula C20H18Br3ClN2O3 and a molecular weight of 609.54 g/mol. Its IUPAC name is 2,4,6-tribromo-3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde.

Molecular Properties

Compound Name2,4,6-tribromo-3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde
PubChem CID22263727
Molecular FormulaC20H18Br3ClN2O3
Molecular Weight609.54 g/mol
Exact Mass605.86
IUPAC Name2,4,6-tribromo-3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde
SMILESO=Cc1c(Br)cc(Br)c(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1Br
InChIInChI=1S/C20H18Br3ClN2O3/c21-16-9-17(22)20(19(23)15(16)11-27)29-12-18(28)26-7-5-25(6-8-26)10-13-1-3-14(24)4-2-13/h1-4,9,11H,5-8,10,12H2
InChIKeyYDZIZRCLHKFTPP-UHFFFAOYSA-N
XLogP5.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.54
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3-methylphenoxy)ethanone
CID 22264828
3,5-dibromo-2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 22264399
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone
CID 22263882
2-(4-bromo-2-chloro-6-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22263907
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,6-trichlorophenoxy)ethanone
CID 22264131
2-[2,6-bis(hydroxymethyl)-4-methylphenoxy]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264424
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2,6-di(propan-2-yl)phenoxy]ethanone
CID 22264456
4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid
CID 22265114
5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-2-nitrobenzaldehyde
CID 22263659
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
CID 22264972
2-(4-chloronaphthalen-1-yl)oxy-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 54158634
3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 22263976

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tribromo-3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde?
The IUPAC name of 2,4,6-tribromo-3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde (CID 22263727) is 2,4,6-tribromo-3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde.
What is the SMILES notation for 2,4,6-tribromo-3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde?
The canonical SMILES for 2,4,6-tribromo-3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde is O=Cc1c(Br)cc(Br)c(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1Br.
What is the InChIKey of 2,4,6-tribromo-3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde?
The InChIKey is YDZIZRCLHKFTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br3ClN2O3/c21-16-9-17(22)20(19(23)15(16)11-27)29-12-18(28)26-7-5-25(6-8-26)10-13-1-3-14(24)4-2-13/h1-4,9,11H,5-8,10,12H2.
What are the key properties of 2,4,6-tribromo-3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde?
2,4,6-tribromo-3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde has a molecular weight of 609.54 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tribromo-3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde is sourced from PubChem (CID 22263727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).