2-[3-chloro-3-(2,4-dichlorophenyl)propyl]oxane

C14H17Cl3O — CID 63951587

IUPAC2-[3-chloro-3-(2,4-dichlorophenyl)propyl]oxane
SMILESClc1ccc(C(Cl)CCC2CCCCO2)c(Cl)c1
InChIInChI=1S/C14H17Cl3O/c15-10-4-6-12(14(17)9-10)13(16)7-5-11-3-1-2-8-18-11/h4,6,9,11,13H,1-3,5,7-8H2
InChIKeyBNGQJRLNRCKNPW-UHFFFAOYSA-N
MW307.65 g/mol
LogP5.62
Rot. Bonds4

About 2-[3-chloro-3-(2,4-dichlorophenyl)propyl]oxane

2-[3-chloro-3-(2,4-dichlorophenyl)propyl]oxane (PubChem CID 63951587) has the molecular formula C14H17Cl3O and a molecular weight of 307.65 g/mol. Its IUPAC name is 2-[3-chloro-3-(2,4-dichlorophenyl)propyl]oxane.

Molecular Properties

Compound Name2-[3-chloro-3-(2,4-dichlorophenyl)propyl]oxane
PubChem CID63951587
Molecular FormulaC14H17Cl3O
Molecular Weight307.65 g/mol
Exact Mass306.03
IUPAC Name2-[3-chloro-3-(2,4-dichlorophenyl)propyl]oxane
SMILESClc1ccc(C(Cl)CCC2CCCCO2)c(Cl)c1
InChIInChI=1S/C14H17Cl3O/c15-10-4-6-12(14(17)9-10)13(16)7-5-11-3-1-2-8-18-11/h4,6,9,11,13H,1-3,5,7-8H2
InChIKeyBNGQJRLNRCKNPW-UHFFFAOYSA-N
XLogP5.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.65
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane
CID 113319573
1-(2,4-dichlorophenyl)-3-(oxan-2-yl)-N-propylpropan-1-amine
CID 63952139
[1-(2,4-dichlorophenyl)-3-(oxolan-2-yl)propyl]hydrazine
CID 105314231
6-chloro-7-[1-chloro-3-(oxan-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine
CID 63951582
1-(4-chloro-2-fluorophenyl)-N-methyl-3-(oxan-2-yl)propan-1-amine
CID 105022709
2-[3-chloro-3-(2,4-difluoro-5-methylphenyl)propyl]oxane
CID 79730448
2-(2,4-dichlorophenyl)-3-(oxan-2-yl)propanoic acid
CID 142974376
1-(4-chloro-2-fluorophenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65167483
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018764
2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane
CID 105399614
[1-(2,5-dichlorophenyl)-3-(oxolan-2-yl)propyl]hydrazine
CID 105302010
1-(5-chloro-2-methylphenyl)-3-(oxolan-2-yl)propan-1-amine
CID 104993670

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-3-(2,4-dichlorophenyl)propyl]oxane?
The IUPAC name of 2-[3-chloro-3-(2,4-dichlorophenyl)propyl]oxane (CID 63951587) is 2-[3-chloro-3-(2,4-dichlorophenyl)propyl]oxane.
What is the SMILES notation for 2-[3-chloro-3-(2,4-dichlorophenyl)propyl]oxane?
The canonical SMILES for 2-[3-chloro-3-(2,4-dichlorophenyl)propyl]oxane is Clc1ccc(C(Cl)CCC2CCCCO2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-3-(2,4-dichlorophenyl)propyl]oxane?
The InChIKey is BNGQJRLNRCKNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl3O/c15-10-4-6-12(14(17)9-10)13(16)7-5-11-3-1-2-8-18-11/h4,6,9,11,13H,1-3,5,7-8H2.
What are the key properties of 2-[3-chloro-3-(2,4-dichlorophenyl)propyl]oxane?
2-[3-chloro-3-(2,4-dichlorophenyl)propyl]oxane has a molecular weight of 307.65 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-3-(2,4-dichlorophenyl)propyl]oxane is sourced from PubChem (CID 63951587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).