1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethanone

C25H23Cl3N2O3 — CID 59261841

IUPAC1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(O)C(=O)N2CCN(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C25H23Cl3N2O3/c1-33-20-9-4-17(5-10-20)24(31)25(32)29-12-13-30(22-11-8-19(27)14-21(22)28)23(15-29)16-2-6-18(26)7-3-16/h2-11,14,23-24,31H,12-13,15H2,1H3
InChIKeyONIFGJMGAQHFEF-UHFFFAOYSA-N
MW505.83 g/mol
LogP5.78
Rot. Bonds5

About 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethanone

1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethanone (PubChem CID 59261841) has the molecular formula C25H23Cl3N2O3 and a molecular weight of 505.83 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethanone
PubChem CID59261841
Molecular FormulaC25H23Cl3N2O3
Molecular Weight505.83 g/mol
Exact Mass504.08
IUPAC Name1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(O)C(=O)N2CCN(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C25H23Cl3N2O3/c1-33-20-9-4-17(5-10-20)24(31)25(32)29-12-13-30(22-11-8-19(27)14-21(22)28)23(15-29)16-2-6-18(26)7-3-16/h2-11,14,23-24,31H,12-13,15H2,1H3
InChIKeyONIFGJMGAQHFEF-UHFFFAOYSA-N
XLogP5.78
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.83
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethanone (CID 59261841) is 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethanone is COc1ccc(C(O)C(=O)N2CCN(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethanone?
The InChIKey is ONIFGJMGAQHFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl3N2O3/c1-33-20-9-4-17(5-10-20)24(31)25(32)29-12-13-30(22-11-8-19(27)14-21(22)28)23(15-29)16-2-6-18(26)7-3-16/h2-11,14,23-24,31H,12-13,15H2,1H3.
What are the key properties of 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethanone?
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethanone has a molecular weight of 505.83 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 59261841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).