2-[2-(3,4-dichlorophenyl)butyl]-3-ethyloxirane

C14H18Cl2O — CID 83931298

IUPAC2-[2-(3,4-dichlorophenyl)butyl]-3-ethyloxirane
SMILESCCC(CC1OC1CC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H18Cl2O/c1-3-9(8-14-13(4-2)17-14)10-5-6-11(15)12(16)7-10/h5-7,9,13-14H,3-4,8H2,1-2H3
InChIKeyTYTOXVMIMHPZPA-UHFFFAOYSA-N
MW273.20 g/mol
LogP5.05
Rot. Bonds5

About 2-[2-(3,4-dichlorophenyl)butyl]-3-ethyloxirane

2-[2-(3,4-dichlorophenyl)butyl]-3-ethyloxirane (PubChem CID 83931298) has the molecular formula C14H18Cl2O and a molecular weight of 273.20 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorophenyl)butyl]-3-ethyloxirane.

Molecular Properties

Compound Name2-[2-(3,4-dichlorophenyl)butyl]-3-ethyloxirane
PubChem CID83931298
Molecular FormulaC14H18Cl2O
Molecular Weight273.20 g/mol
Exact Mass272.07
IUPAC Name2-[2-(3,4-dichlorophenyl)butyl]-3-ethyloxirane
SMILESCCC(CC1OC1CC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H18Cl2O/c1-3-9(8-14-13(4-2)17-14)10-5-6-11(15)12(16)7-10/h5-7,9,13-14H,3-4,8H2,1-2H3
InChIKeyTYTOXVMIMHPZPA-UHFFFAOYSA-N
XLogP5.05
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.20
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,4-dichlorophenyl)propyl]-3-ethyloxirane
CID 83931297
2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane
CID 83922415
2-ethyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)butyl]oxirane
CID 83931797
1,2-dichloro-4-heptan-3-ylbenzene
CID 175611327
2-(3,4-dichlorophenyl)-N-methylbutan-1-amine
CID 23202154
2-[2-(5-chloro-2,4-dimethoxyphenyl)butyl]-3-ethyloxirane
CID 83943363
2-[2-(5-chloro-2-ethoxyphenyl)butyl]-3-ethyloxirane
CID 83933316
4-[(2R)-butan-2-yl]-1,2-dichlorobenzene
CID 118120399
4-butan-2-yl-1,2-dichlorobenzene
CID 22095706
N-[1-(3,4-dichlorophenyl)propyl]-4-ethylcyclohexan-1-amine
CID 63454246
2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane
CID 83936121
1,2-dichloro-4-(1-chloro-2-ethylbutyl)benzene
CID 63436363

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichlorophenyl)butyl]-3-ethyloxirane?
The IUPAC name of 2-[2-(3,4-dichlorophenyl)butyl]-3-ethyloxirane (CID 83931298) is 2-[2-(3,4-dichlorophenyl)butyl]-3-ethyloxirane.
What is the SMILES notation for 2-[2-(3,4-dichlorophenyl)butyl]-3-ethyloxirane?
The canonical SMILES for 2-[2-(3,4-dichlorophenyl)butyl]-3-ethyloxirane is CCC(CC1OC1CC)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[2-(3,4-dichlorophenyl)butyl]-3-ethyloxirane?
The InChIKey is TYTOXVMIMHPZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2O/c1-3-9(8-14-13(4-2)17-14)10-5-6-11(15)12(16)7-10/h5-7,9,13-14H,3-4,8H2,1-2H3.
What are the key properties of 2-[2-(3,4-dichlorophenyl)butyl]-3-ethyloxirane?
2-[2-(3,4-dichlorophenyl)butyl]-3-ethyloxirane has a molecular weight of 273.20 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dichlorophenyl)butyl]-3-ethyloxirane is sourced from PubChem (CID 83931298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).