2-(2-bromo-4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

C18H17BrClN3O4 — CID 2949592

IUPAC2-(2-bromo-4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1Br)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H17BrClN3O4/c19-16-11-13(20)1-6-17(16)27-12-18(24)22-9-7-21(8-10-22)14-2-4-15(5-3-14)23(25)26/h1-6,11H,7-10,12H2
InChIKeyVYTNDAMHNMXTQO-UHFFFAOYSA-N
MW454.71 g/mol
LogP3.74
Rot. Bonds5

About 2-(2-bromo-4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

2-(2-bromo-4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 2949592) has the molecular formula C18H17BrClN3O4 and a molecular weight of 454.71 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID2949592
Molecular FormulaC18H17BrClN3O4
Molecular Weight454.71 g/mol
Exact Mass453.01
IUPAC Name2-(2-bromo-4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1Br)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H17BrClN3O4/c19-16-11-13(20)1-6-17(16)27-12-18(24)22-9-7-21(8-10-22)14-2-4-15(5-3-14)23(25)26/h1-6,11H,7-10,12H2
InChIKeyVYTNDAMHNMXTQO-UHFFFAOYSA-N
XLogP3.74
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.71
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-(2,5-dimethylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2911845
2-(2,4-dichlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 2304004
2-(2-bromo-4-fluorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9081184
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 7921184
2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79411195
2-(2-bromo-4-chlorophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
CID 7303245
2-(2,4-dichlorophenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
CID 9228398
2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870850
2-(2-chloro-4-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22263902
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate
CID 55538064
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 2949592) is 2-(2-bromo-4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is O=C(COc1ccc(Cl)cc1Br)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is VYTNDAMHNMXTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN3O4/c19-16-11-13(20)1-6-17(16)27-12-18(24)22-9-7-21(8-10-22)14-2-4-15(5-3-14)23(25)26/h1-6,11H,7-10,12H2.
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
2-(2-bromo-4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 454.71 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2949592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).