3,5-dibromo-2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde

C20H19Br2ClN2O3 — CID 22264399

IUPAC3,5-dibromo-2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde
SMILESO=Cc1cc(Br)cc(Br)c1OCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H19Br2ClN2O3/c21-16-9-15(12-26)20(18(22)10-16)28-13-19(27)25-7-5-24(6-8-25)11-14-1-3-17(23)4-2-14/h1-4,9-10,12H,5-8,11,13H2
InChIKeyFAOLJEQMJWDAQO-UHFFFAOYSA-N
MW530.64 g/mol
LogP4.40
Rot. Bonds6

About 3,5-dibromo-2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde

3,5-dibromo-2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde (PubChem CID 22264399) has the molecular formula C20H19Br2ClN2O3 and a molecular weight of 530.64 g/mol. Its IUPAC name is 3,5-dibromo-2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde.

Molecular Properties

Compound Name3,5-dibromo-2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde
PubChem CID22264399
Molecular FormulaC20H19Br2ClN2O3
Molecular Weight530.64 g/mol
Exact Mass527.95
IUPAC Name3,5-dibromo-2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde
SMILESO=Cc1cc(Br)cc(Br)c1OCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H19Br2ClN2O3/c21-16-9-15(12-26)20(18(22)10-16)28-13-19(27)25-7-5-24(6-8-25)11-14-1-3-17(23)4-2-14/h1-4,9-10,12H,5-8,11,13H2
InChIKeyFAOLJEQMJWDAQO-UHFFFAOYSA-N
XLogP4.40
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 54.40
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

2,4,6-tribromo-3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 22263727
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-(2,4,6-tribromo-3-methylphenoxy)ethanone
CID 22264828
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone
CID 22263882
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,6-trichlorophenoxy)ethanone
CID 22264131
5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-2-nitrobenzaldehyde
CID 22263659
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
5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 112620584
1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;oxalic acid
CID 90483833
5-bromo-3-methyl-2-(2-oxo-2-piperidin-1-ylethoxy)benzaldehyde
CID 115961858
4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid
CID 22265114

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde?
The IUPAC name of 3,5-dibromo-2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde (CID 22264399) is 3,5-dibromo-2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde.
What is the SMILES notation for 3,5-dibromo-2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde?
The canonical SMILES for 3,5-dibromo-2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde is O=Cc1cc(Br)cc(Br)c1OCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3,5-dibromo-2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde?
The InChIKey is FAOLJEQMJWDAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Br2ClN2O3/c21-16-9-15(12-26)20(18(22)10-16)28-13-19(27)25-7-5-24(6-8-25)11-14-1-3-17(23)4-2-14/h1-4,9-10,12H,5-8,11,13H2.
What are the key properties of 3,5-dibromo-2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde?
3,5-dibromo-2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde has a molecular weight of 530.64 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde is sourced from PubChem (CID 22264399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).