cyclopent-3-en-1-yl-[4-(3,4-dichlorophenoxy)piperidin-1-yl]methanone;1-(3,4-dichlorophenoxy)piperidine

C28H32Cl4N2O3 — CID 159621893

IUPACcyclopent-3-en-1-yl-[4-(3,4-dichlorophenoxy)piperidin-1-yl]methanone;1-(3,4-dichlorophenoxy)piperidine
SMILESClc1ccc(ON2CCCCC2)cc1Cl.O=C(C1CC=CC1)N1CCC(Oc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H19Cl2NO2.C11H13Cl2NO/c18-15-6-5-14(11-16(15)19)22-13-7-9-20(10-8-13)17(21)12-3-1-2-4-12;12-10-5-4-9(8-11(10)13)15-14-6-2-1-3-7-14/h1-2,5-6,11-13H,3-4,7-10H2;4-5,8H,1-3,6-7H2
InChIKeyMNZLRFRFULTDLZ-UHFFFAOYSA-N
MW586.39 g/mol
LogP8.10
Rot. Bonds5

About cyclopent-3-en-1-yl-[4-(3,4-dichlorophenoxy)piperidin-1-yl]methanone;1-(3,4-dichlorophenoxy)piperidine

cyclopent-3-en-1-yl-[4-(3,4-dichlorophenoxy)piperidin-1-yl]methanone;1-(3,4-dichlorophenoxy)piperidine (PubChem CID 159621893) has the molecular formula C28H32Cl4N2O3 and a molecular weight of 586.39 g/mol. Its IUPAC name is cyclopent-3-en-1-yl-[4-(3,4-dichlorophenoxy)piperidin-1-yl]methanone;1-(3,4-dichlorophenoxy)piperidine.

Molecular Properties

Compound Namecyclopent-3-en-1-yl-[4-(3,4-dichlorophenoxy)piperidin-1-yl]methanone;1-(3,4-dichlorophenoxy)piperidine
PubChem CID159621893
Molecular FormulaC28H32Cl4N2O3
Molecular Weight586.39 g/mol
Exact Mass584.12
IUPAC Namecyclopent-3-en-1-yl-[4-(3,4-dichlorophenoxy)piperidin-1-yl]methanone;1-(3,4-dichlorophenoxy)piperidine
SMILESClc1ccc(ON2CCCCC2)cc1Cl.O=C(C1CC=CC1)N1CCC(Oc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H19Cl2NO2.C11H13Cl2NO/c18-15-6-5-14(11-16(15)19)22-13-7-9-20(10-8-13)17(21)12-3-1-2-4-12;12-10-5-4-9(8-11(10)13)15-14-6-2-1-3-7-14/h1-2,5-6,11-13H,3-4,7-10H2;4-5,8H,1-3,6-7H2
InChIKeyMNZLRFRFULTDLZ-UHFFFAOYSA-N
XLogP8.10
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.39
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopent-3-en-1-yl-[4-(3,4-dichlorophenoxy)piperidin-1-yl]methanone;1-(3,4-dichlorophenoxy)piperidine?
The IUPAC name of cyclopent-3-en-1-yl-[4-(3,4-dichlorophenoxy)piperidin-1-yl]methanone;1-(3,4-dichlorophenoxy)piperidine (CID 159621893) is cyclopent-3-en-1-yl-[4-(3,4-dichlorophenoxy)piperidin-1-yl]methanone;1-(3,4-dichlorophenoxy)piperidine.
What is the SMILES notation for cyclopent-3-en-1-yl-[4-(3,4-dichlorophenoxy)piperidin-1-yl]methanone;1-(3,4-dichlorophenoxy)piperidine?
The canonical SMILES for cyclopent-3-en-1-yl-[4-(3,4-dichlorophenoxy)piperidin-1-yl]methanone;1-(3,4-dichlorophenoxy)piperidine is Clc1ccc(ON2CCCCC2)cc1Cl.O=C(C1CC=CC1)N1CCC(Oc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of cyclopent-3-en-1-yl-[4-(3,4-dichlorophenoxy)piperidin-1-yl]methanone;1-(3,4-dichlorophenoxy)piperidine?
The InChIKey is MNZLRFRFULTDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO2.C11H13Cl2NO/c18-15-6-5-14(11-16(15)19)22-13-7-9-20(10-8-13)17(21)12-3-1-2-4-12;12-10-5-4-9(8-11(10)13)15-14-6-2-1-3-7-14/h1-2,5-6,11-13H,3-4,7-10H2;4-5,8H,1-3,6-7H2.
What are the key properties of cyclopent-3-en-1-yl-[4-(3,4-dichlorophenoxy)piperidin-1-yl]methanone;1-(3,4-dichlorophenoxy)piperidine?
cyclopent-3-en-1-yl-[4-(3,4-dichlorophenoxy)piperidin-1-yl]methanone;1-(3,4-dichlorophenoxy)piperidine has a molecular weight of 586.39 g/mol, XLogP of 8.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopent-3-en-1-yl-[4-(3,4-dichlorophenoxy)piperidin-1-yl]methanone;1-(3,4-dichlorophenoxy)piperidine is sourced from PubChem (CID 159621893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).