2-(2,4-dichlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

C18H17Cl2N3O4 — CID 2839033

IUPAC2-(2,4-dichlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H17Cl2N3O4/c19-13-1-6-17(16(20)11-13)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
InChIKeyBQOCERMFCOVGRR-UHFFFAOYSA-N
MW410.26 g/mol
LogP3.63
Rot. Bonds5

About 2-(2,4-dichlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

2-(2,4-dichlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 2839033) has the molecular formula C18H17Cl2N3O4 and a molecular weight of 410.26 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID2839033
Molecular FormulaC18H17Cl2N3O4
Molecular Weight410.26 g/mol
Exact Mass409.06
IUPAC Name2-(2,4-dichlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H17Cl2N3O4/c19-13-1-6-17(16(20)11-13)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
InChIKeyBQOCERMFCOVGRR-UHFFFAOYSA-N
XLogP3.63
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 53.63
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

Zinc00711147
CID 1039828
2-(2,4-dichlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 662966
1-[(2-Chlorophenoxy)acetyl]-4-(4-fluorophenyl)piperazine
CID 716264
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)acetamide
CID 646744
1-[(2-Chlorophenoxy)acetyl]-4-(2-fluorophenyl)piperazine
CID 977705
2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 1086059
2-(4-Chlorophenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 1153594
2-(2,4-Dichlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 1329774
4-(5-{4-[(4-Chlorophenoxy)acetyl]-1-piperazinyl}-2-nitrophenyl)morpholine
CID 2969683
4-(5-{4-[(2-Chlorophenoxy)acetyl]-1-piperazinyl}-2-nitrophenyl)morpholine
CID 2972979
1-[(4-Chlorophenoxy)acetyl]-4-[4-nitro-3-(1-piperidinyl)phenyl]piperazine
CID 2977373
4-[2-(2-Chloro-4-nitrophenoxy)acetyl]-1,3-dihydroquinoxalin-2-one
CID 3919056

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 2839033) is 2-(2,4-dichlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is BQOCERMFCOVGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O4/c19-13-1-6-17(16(20)11-13)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-(2,4-dichlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
2-(2,4-dichlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 410.26 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2839033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).