2-(3,5-dichlorophenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone

C18H17Cl2N3O4 — CID 132601735

IUPAC2-(3,5-dichlorophenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(COc1cc(Cl)cc(Cl)c1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H17Cl2N3O4/c19-13-8-14(20)10-17(9-13)27-12-18(24)22-6-4-21(5-7-22)15-2-1-3-16(11-15)23(25)26/h1-3,8-11H,4-7,12H2
InChIKeyYBFYIGOTVSGBLQ-UHFFFAOYSA-N
MW410.26 g/mol
LogP3.63
Rot. Bonds5

About 2-(3,5-dichlorophenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone

2-(3,5-dichlorophenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 132601735) has the molecular formula C18H17Cl2N3O4 and a molecular weight of 410.26 g/mol. Its IUPAC name is 2-(3,5-dichlorophenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dichlorophenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID132601735
Molecular FormulaC18H17Cl2N3O4
Molecular Weight410.26 g/mol
Exact Mass409.06
IUPAC Name2-(3,5-dichlorophenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(COc1cc(Cl)cc(Cl)c1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H17Cl2N3O4/c19-13-8-14(20)10-17(9-13)27-12-18(24)22-6-4-21(5-7-22)15-2-1-3-16(11-15)23(25)26/h1-3,8-11H,4-7,12H2
InChIKeyYBFYIGOTVSGBLQ-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dichlorophenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone (CID 132601735) is 2-(3,5-dichlorophenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dichlorophenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dichlorophenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone is O=C(COc1cc(Cl)cc(Cl)c1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-(3,5-dichlorophenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is YBFYIGOTVSGBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O4/c19-13-8-14(20)10-17(9-13)27-12-18(24)22-6-4-21(5-7-22)15-2-1-3-16(11-15)23(25)26/h1-3,8-11H,4-7,12H2.
What are the key properties of 2-(3,5-dichlorophenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone?
2-(3,5-dichlorophenoxy)-1-[4-(3-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-(3,5-dichlorophenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 132601735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).