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

C13H16Cl2O — CID 83931297

IUPAC2-[2-(3,4-dichlorophenyl)propyl]-3-ethyloxirane
SMILESCCC1OC1CC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2O/c1-3-12-13(16-12)6-8(2)9-4-5-10(14)11(15)7-9/h4-5,7-8,12-13H,3,6H2,1-2H3
InChIKeyCOUCJKKTZYINDY-UHFFFAOYSA-N
MW259.18 g/mol
LogP4.66
Rot. Bonds4

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

2-[2-(3,4-dichlorophenyl)propyl]-3-ethyloxirane (PubChem CID 83931297) has the molecular formula C13H16Cl2O and a molecular weight of 259.18 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorophenyl)propyl]-3-ethyloxirane.

Molecular Properties

Compound Name2-[2-(3,4-dichlorophenyl)propyl]-3-ethyloxirane
PubChem CID83931297
Molecular FormulaC13H16Cl2O
Molecular Weight259.18 g/mol
Exact Mass258.06
IUPAC Name2-[2-(3,4-dichlorophenyl)propyl]-3-ethyloxirane
SMILESCCC1OC1CC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2O/c1-3-12-13(16-12)6-8(2)9-4-5-10(14)11(15)7-9/h4-5,7-8,12-13H,3,6H2,1-2H3
InChIKeyCOUCJKKTZYINDY-UHFFFAOYSA-N
XLogP4.66
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 54.66
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)butyl]-3-ethyloxirane
CID 83931298
4-[(2R)-butan-2-yl]-1,2-dichlorobenzene
CID 118120399
4-butan-2-yl-1,2-dichlorobenzene
CID 22095706
2-[2-(4-tert-butylphenyl)propyl]-3-ethyloxirane
CID 83928775
2-ethyl-3-[2-(4-methoxyphenyl)propyl]oxirane
CID 83932141
(2R)-2-(3,4-dichlorophenyl)propan-1-ol
CID 97044410
N-[1-(3,4-dichlorophenyl)propyl]-4-ethylcyclohexan-1-amine
CID 63454246
4-(3,4-dichlorophenyl)pentane-1,2-diol
CID 83931310
CID 87727172
CID 87727172
2-[2-(3,4-difluorophenyl)propyl]-3-methyloxirane
CID 83936230
N-[1-(3,4-dichlorophenyl)ethyl]-3-methylpentan-2-amine
CID 43102306
1-(3,4-dichlorophenyl)-N-ethyl-2-methylbutan-1-amine
CID 43492837

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichlorophenyl)propyl]-3-ethyloxirane?
The IUPAC name of 2-[2-(3,4-dichlorophenyl)propyl]-3-ethyloxirane (CID 83931297) is 2-[2-(3,4-dichlorophenyl)propyl]-3-ethyloxirane.
What is the SMILES notation for 2-[2-(3,4-dichlorophenyl)propyl]-3-ethyloxirane?
The canonical SMILES for 2-[2-(3,4-dichlorophenyl)propyl]-3-ethyloxirane is CCC1OC1CC(C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[2-(3,4-dichlorophenyl)propyl]-3-ethyloxirane?
The InChIKey is COUCJKKTZYINDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O/c1-3-12-13(16-12)6-8(2)9-4-5-10(14)11(15)7-9/h4-5,7-8,12-13H,3,6H2,1-2H3.
What are the key properties of 2-[2-(3,4-dichlorophenyl)propyl]-3-ethyloxirane?
2-[2-(3,4-dichlorophenyl)propyl]-3-ethyloxirane has a molecular weight of 259.18 g/mol, XLogP of 4.66, 4 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)propyl]-3-ethyloxirane is sourced from PubChem (CID 83931297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).