2-(2,5-dichlorophenoxy)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone

C20H21Cl2FN2O3 — CID 18225912

IUPAC2-(2,5-dichlorophenoxy)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CN2CCN(C(=O)COc3cc(Cl)ccc3Cl)CC2)cc1F
InChIInChI=1S/C20H21Cl2FN2O3/c1-27-18-5-2-14(10-17(18)23)12-24-6-8-25(9-7-24)20(26)13-28-19-11-15(21)3-4-16(19)22/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyCKIREBOSYRWFSS-UHFFFAOYSA-N
MW427.30 g/mol
LogP3.86
Rot. Bonds6

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

2-(2,5-dichlorophenoxy)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 18225912) has the molecular formula C20H21Cl2FN2O3 and a molecular weight of 427.30 g/mol. Its IUPAC name is 2-(2,5-dichlorophenoxy)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dichlorophenoxy)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID18225912
Molecular FormulaC20H21Cl2FN2O3
Molecular Weight427.30 g/mol
Exact Mass426.09
IUPAC Name2-(2,5-dichlorophenoxy)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CN2CCN(C(=O)COc3cc(Cl)ccc3Cl)CC2)cc1F
InChIInChI=1S/C20H21Cl2FN2O3/c1-27-18-5-2-14(10-17(18)23)12-24-6-8-25(9-7-24)20(26)13-28-19-11-15(21)3-4-16(19)22/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyCKIREBOSYRWFSS-UHFFFAOYSA-N
XLogP3.86
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenoxy)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,5-dichlorophenoxy)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone (CID 18225912) is 2-(2,5-dichlorophenoxy)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dichlorophenoxy)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dichlorophenoxy)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone is COc1ccc(CN2CCN(C(=O)COc3cc(Cl)ccc3Cl)CC2)cc1F.
What is the InChIKey of 2-(2,5-dichlorophenoxy)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is CKIREBOSYRWFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2FN2O3/c1-27-18-5-2-14(10-17(18)23)12-24-6-8-25(9-7-24)20(26)13-28-19-11-15(21)3-4-16(19)22/h2-5,10-11H,6-9,12-13H2,1H3.
What are the key properties of 2-(2,5-dichlorophenoxy)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone?
2-(2,5-dichlorophenoxy)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 427.30 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenoxy)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 18225912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).