2-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-3-ethyloxirane

C16H22Cl2O2 — CID 83941372

IUPAC2-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-3-ethyloxirane
SMILESCCCOc1c(Cl)cc(Cl)cc1C(C)CC1OC1CC
InChIInChI=1S/C16H22Cl2O2/c1-4-6-19-16-12(8-11(17)9-13(16)18)10(3)7-15-14(5-2)20-15/h8-10,14-15H,4-7H2,1-3H3
InChIKeyYQWOUUUNEWAXMT-UHFFFAOYSA-N
MW317.26 g/mol
LogP5.45
Rot. Bonds7

About 2-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-3-ethyloxirane

2-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-3-ethyloxirane (PubChem CID 83941372) has the molecular formula C16H22Cl2O2 and a molecular weight of 317.26 g/mol. Its IUPAC name is 2-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-3-ethyloxirane.

Molecular Properties

Compound Name2-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-3-ethyloxirane
PubChem CID83941372
Molecular FormulaC16H22Cl2O2
Molecular Weight317.26 g/mol
Exact Mass316.10
IUPAC Name2-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-3-ethyloxirane
SMILESCCCOc1c(Cl)cc(Cl)cc1C(C)CC1OC1CC
InChIInChI=1S/C16H22Cl2O2/c1-4-6-19-16-12(8-11(17)9-13(16)18)10(3)7-15-14(5-2)20-15/h8-10,14-15H,4-7H2,1-3H3
InChIKeyYQWOUUUNEWAXMT-UHFFFAOYSA-N
XLogP5.45
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.26
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propyl]-3-ethyloxirane
CID 83938780
1-(3,5-dichloro-2-propoxyphenyl)ethanamine
CID 82267105
4-(3,5-dichloro-2-propoxyphenyl)pentan-1-amine
CID 83941338
4-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-2H-triazole
CID 112719483
2-[2-(3,5-dichloro-2-ethoxyphenyl)propyl]cyclopropane-1-carboxylic acid
CID 83941287
1,5-dichloro-3-ethoxy-2-propoxybenzene
CID 125116590
1,5-dichloro-3-(4-chlorobutan-2-yl)-2-ethoxybenzene
CID 83941177
4-(3,5-dichloro-2-propoxyphenyl)heptan-1-amine
CID 83941299
3,5-dichloro-2-propoxyphenol
CID 82267104
5-(3,5-dichloro-2-ethoxyphenyl)hexane-2,3-diol
CID 83941281
2-[2-(4,5-diethoxy-2-fluorophenyl)propyl]-3-ethyloxirane
CID 83923153
2-[2-(3,5-dichloro-2-methoxyphenyl)ethyl]-3-ethyloxirane
CID 83941141

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-3-ethyloxirane?
The IUPAC name of 2-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-3-ethyloxirane (CID 83941372) is 2-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-3-ethyloxirane.
What is the SMILES notation for 2-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-3-ethyloxirane?
The canonical SMILES for 2-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-3-ethyloxirane is CCCOc1c(Cl)cc(Cl)cc1C(C)CC1OC1CC.
What is the InChIKey of 2-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-3-ethyloxirane?
The InChIKey is YQWOUUUNEWAXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2O2/c1-4-6-19-16-12(8-11(17)9-13(16)18)10(3)7-15-14(5-2)20-15/h8-10,14-15H,4-7H2,1-3H3.
What are the key properties of 2-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-3-ethyloxirane?
2-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-3-ethyloxirane has a molecular weight of 317.26 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dichloro-2-propoxyphenyl)propyl]-3-ethyloxirane is sourced from PubChem (CID 83941372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).