1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-(3-hydroxyphenoxy)propan-1-one

C20H20Cl2N2O4 — CID 4739871

IUPAC1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-(3-hydroxyphenoxy)propan-1-one
SMILESO=C(CCOc1cccc(O)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H20Cl2N2O4/c21-14-4-5-17(18(22)12-14)20(27)24-9-7-23(8-10-24)19(26)6-11-28-16-3-1-2-15(25)13-16/h1-5,12-13,25H,6-11H2
InChIKeyKDIOHNMMYRIKME-UHFFFAOYSA-N
MW423.30 g/mol
LogP3.45
Rot. Bonds5

About 1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-(3-hydroxyphenoxy)propan-1-one

1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-(3-hydroxyphenoxy)propan-1-one (PubChem CID 4739871) has the molecular formula C20H20Cl2N2O4 and a molecular weight of 423.30 g/mol. Its IUPAC name is 1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-(3-hydroxyphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-(3-hydroxyphenoxy)propan-1-one
PubChem CID4739871
Molecular FormulaC20H20Cl2N2O4
Molecular Weight423.30 g/mol
Exact Mass422.08
IUPAC Name1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-(3-hydroxyphenoxy)propan-1-one
SMILESO=C(CCOc1cccc(O)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H20Cl2N2O4/c21-14-4-5-17(18(22)12-14)20(27)24-9-7-23(8-10-24)19(26)6-11-28-16-3-1-2-15(25)13-16/h1-5,12-13,25H,6-11H2
InChIKeyKDIOHNMMYRIKME-UHFFFAOYSA-N
XLogP3.45
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-hydroxyphenoxy)-1-piperazin-1-ylpropan-1-one
CID 2759326
methyl 4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817882
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-hydroxyphenoxy)propan-1-one
CID 4741575
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110364942
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(2-hydroxyphenoxy)ethanone
CID 2050578
3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-oxopropanoate
CID 2050573
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 110365468
1-[3-(3-chlorophenoxy)propanoyl]piperidin-4-one
CID 39381768
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110603511
3-(3-chlorophenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 43428056
3-(3-hydroxyphenoxy)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 4741215
3-(3-hydroxyphenoxy)-1-[4-(2-naphthalen-1-yloxyacetyl)piperazin-1-yl]propan-1-one
CID 4739811

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-(3-hydroxyphenoxy)propan-1-one?
The IUPAC name of 1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-(3-hydroxyphenoxy)propan-1-one (CID 4739871) is 1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-(3-hydroxyphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-(3-hydroxyphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-(3-hydroxyphenoxy)propan-1-one is O=C(CCOc1cccc(O)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-(3-hydroxyphenoxy)propan-1-one?
The InChIKey is KDIOHNMMYRIKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4/c21-14-4-5-17(18(22)12-14)20(27)24-9-7-23(8-10-24)19(26)6-11-28-16-3-1-2-15(25)13-16/h1-5,12-13,25H,6-11H2.
What are the key properties of 1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-(3-hydroxyphenoxy)propan-1-one?
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-(3-hydroxyphenoxy)propan-1-one has a molecular weight of 423.30 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-(3-hydroxyphenoxy)propan-1-one is sourced from PubChem (CID 4739871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).