octyl 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate

C20H29Cl2NO2 — CID 23303269

IUPACoctyl 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate
SMILESCCCCCCCCOC(=O)C1CCN1C(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H29Cl2NO2/c1-3-4-5-6-7-8-13-25-20(24)19-11-12-23(19)15(2)17-10-9-16(21)14-18(17)22/h9-10,14-15,19H,3-8,11-13H2,1-2H3
InChIKeyXXKONMGSBDFNGI-UHFFFAOYSA-N
MW386.36 g/mol
LogP6.03
Rot. Bonds10

About octyl 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate

octyl 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate (PubChem CID 23303269) has the molecular formula C20H29Cl2NO2 and a molecular weight of 386.36 g/mol. Its IUPAC name is octyl 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate.

Molecular Properties

Compound Nameoctyl 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate
PubChem CID23303269
Molecular FormulaC20H29Cl2NO2
Molecular Weight386.36 g/mol
Exact Mass385.16
IUPAC Nameoctyl 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate
SMILESCCCCCCCCOC(=O)C1CCN1C(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H29Cl2NO2/c1-3-4-5-6-7-8-13-25-20(24)19-11-12-23(19)15(2)17-10-9-16(21)14-18(17)22/h9-10,14-15,19H,3-8,11-13H2,1-2H3
InChIKeyXXKONMGSBDFNGI-UHFFFAOYSA-N
XLogP6.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.36
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Chlorobenzyl)-1-ethoxy-N,N-dimethyl-1-oxo-2-hexadecanaminium chloride
CID 51059969
Ethyl 3-(2,6-dichlorophenyl)-2-piperidin-1-ylpropanoate
CID 102413327
Ethyl 2-(4-chlorophenyl)-2-[ethyl(propyl)amino]acetate
CID 155930732
Methyl (s)-1-(2,4-dichlorobenzyl)pyrrolidine-2-carboxylate
CID 176420266
(4-Chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium
CID 51059970
Ethyl 1-[(2,4-dichlorophenyl)methyl]piperidine-2-carboxylate
CID 2838467
(3,4-Dichlorophenyl)methyl-dimethyl-(1-oxo-1-propoxydodecan-2-yl)azanium
CID 4077997
Ethyl 2-(4-chlorophenyl)-2-[[2-(2,6-dichlorophenyl)acetyl]-methylamino]acetate
CID 18964267
Ethyl 2-(3-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]acetate
CID 18964275
Ethyl 2-(4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]acetate
CID 18964280
Ethyl 2-(2-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]acetate
CID 18964286
Ethyl 2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]-2-phenylacetate
CID 18964288

Frequently Asked Questions

What is the IUPAC name of octyl 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate?
The IUPAC name of octyl 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate (CID 23303269) is octyl 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate.
What is the SMILES notation for octyl 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate?
The canonical SMILES for octyl 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate is CCCCCCCCOC(=O)C1CCN1C(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of octyl 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate?
The InChIKey is XXKONMGSBDFNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Cl2NO2/c1-3-4-5-6-7-8-13-25-20(24)19-11-12-23(19)15(2)17-10-9-16(21)14-18(17)22/h9-10,14-15,19H,3-8,11-13H2,1-2H3.
What are the key properties of octyl 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate?
octyl 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate has a molecular weight of 386.36 g/mol, XLogP of 6.03, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate is sourced from PubChem (CID 23303269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).