2-(5-chloroquinolin-8-yl)oxy-1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]ethanone

C22H18Cl3N3O3 — CID 55843773

IUPAC2-(5-chloroquinolin-8-yl)oxy-1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)c2cccnc12)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C22H18Cl3N3O3/c23-16-6-7-18(21-14(16)4-2-8-26-21)31-13-19(29)27-9-11-28(12-10-27)22(30)15-3-1-5-17(24)20(15)25/h1-8H,9-13H2
InChIKeyNSRJTVYZFAFUPS-UHFFFAOYSA-N
MW478.76 g/mol
LogP4.56
Rot. Bonds4

About 2-(5-chloroquinolin-8-yl)oxy-1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]ethanone

2-(5-chloroquinolin-8-yl)oxy-1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]ethanone (PubChem CID 55843773) has the molecular formula C22H18Cl3N3O3 and a molecular weight of 478.76 g/mol. Its IUPAC name is 2-(5-chloroquinolin-8-yl)oxy-1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-chloroquinolin-8-yl)oxy-1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]ethanone
PubChem CID55843773
Molecular FormulaC22H18Cl3N3O3
Molecular Weight478.76 g/mol
Exact Mass477.04
IUPAC Name2-(5-chloroquinolin-8-yl)oxy-1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)c2cccnc12)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C22H18Cl3N3O3/c23-16-6-7-18(21-14(16)4-2-8-26-21)31-13-19(29)27-9-11-28(12-10-27)22(30)15-3-1-5-17(24)20(15)25/h1-8H,9-13H2
InChIKeyNSRJTVYZFAFUPS-UHFFFAOYSA-N
XLogP4.56
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.76
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloroquinolin-8-yl)oxyethanone
CID 119409930
2-(5-chloroquinolin-8-yl)oxy-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone
CID 119622234
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-chloroquinolin-8-yl)oxyethanone
CID 124611264
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2-chlorophenoxy)ethanone
CID 39712498
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloroquinolin-8-yl)oxyethanone
CID 120818102
methyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 15257198
2-(4-chloronaphthalen-1-yl)oxy-1-pyrrolidin-1-ylethanone
CID 112779040
azetidin-1-yl-(5-chloroquinolin-8-yl)methanone
CID 166196760
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 39711810
propan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 19390515
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39712313
2-(2-chlorophenoxy)-1-[4-(2-iodobenzoyl)piperazin-1-yl]ethanone
CID 55916292

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloroquinolin-8-yl)oxy-1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(5-chloroquinolin-8-yl)oxy-1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]ethanone (CID 55843773) is 2-(5-chloroquinolin-8-yl)oxy-1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(5-chloroquinolin-8-yl)oxy-1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(5-chloroquinolin-8-yl)oxy-1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]ethanone is O=C(COc1ccc(Cl)c2cccnc12)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 2-(5-chloroquinolin-8-yl)oxy-1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]ethanone?
The InChIKey is NSRJTVYZFAFUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3N3O3/c23-16-6-7-18(21-14(16)4-2-8-26-21)31-13-19(29)27-9-11-28(12-10-27)22(30)15-3-1-5-17(24)20(15)25/h1-8H,9-13H2.
What are the key properties of 2-(5-chloroquinolin-8-yl)oxy-1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]ethanone?
2-(5-chloroquinolin-8-yl)oxy-1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]ethanone has a molecular weight of 478.76 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloroquinolin-8-yl)oxy-1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55843773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).