4-(2,4-dichlorophenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one

C20H22Cl2N2O2 — CID 2168422

IUPAC4-(2,4-dichlorophenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H22Cl2N2O2/c21-16-8-9-19(18(22)15-16)26-14-4-7-20(25)24-12-10-23(11-13-24)17-5-2-1-3-6-17/h1-3,5-6,8-9,15H,4,7,10-14H2
InChIKeyIVQSWGRXIWBWGA-UHFFFAOYSA-N
MW393.31 g/mol
LogP4.50
Rot. Bonds6

About 4-(2,4-dichlorophenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one

4-(2,4-dichlorophenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one (PubChem CID 2168422) has the molecular formula C20H22Cl2N2O2 and a molecular weight of 393.31 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
PubChem CID2168422
Molecular FormulaC20H22Cl2N2O2
Molecular Weight393.31 g/mol
Exact Mass392.11
IUPAC Name4-(2,4-dichlorophenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H22Cl2N2O2/c21-16-8-9-19(18(22)15-16)26-14-4-7-20(25)24-12-10-23(11-13-24)17-5-2-1-3-6-17/h1-3,5-6,8-9,15H,4,7,10-14H2
InChIKeyIVQSWGRXIWBWGA-UHFFFAOYSA-N
XLogP4.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-(2,4-dichlorophenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one (CID 2168422) is 4-(2,4-dichlorophenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one is O=C(CCCOc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one?
The InChIKey is IVQSWGRXIWBWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O2/c21-16-8-9-19(18(22)15-16)26-14-4-7-20(25)24-12-10-23(11-13-24)17-5-2-1-3-6-17/h1-3,5-6,8-9,15H,4,7,10-14H2.
What are the key properties of 4-(2,4-dichlorophenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one?
4-(2,4-dichlorophenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one has a molecular weight of 393.31 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 2168422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).