2-[2-(5-chloro-2-ethoxyphenyl)butyl]-3-ethyloxirane

C16H23ClO2 — CID 83933316

IUPAC2-[2-(5-chloro-2-ethoxyphenyl)butyl]-3-ethyloxirane
SMILESCCOc1ccc(Cl)cc1C(CC)CC1OC1CC
InChIInChI=1S/C16H23ClO2/c1-4-11(9-16-14(5-2)19-16)13-10-12(17)7-8-15(13)18-6-3/h7-8,10-11,14,16H,4-6,9H2,1-3H3
InChIKeyOBFYNLLMWYTXAM-UHFFFAOYSA-N
MW282.81 g/mol
LogP4.80
Rot. Bonds7

About 2-[2-(5-chloro-2-ethoxyphenyl)butyl]-3-ethyloxirane

2-[2-(5-chloro-2-ethoxyphenyl)butyl]-3-ethyloxirane (PubChem CID 83933316) has the molecular formula C16H23ClO2 and a molecular weight of 282.81 g/mol. Its IUPAC name is 2-[2-(5-chloro-2-ethoxyphenyl)butyl]-3-ethyloxirane.

Molecular Properties

Compound Name2-[2-(5-chloro-2-ethoxyphenyl)butyl]-3-ethyloxirane
PubChem CID83933316
Molecular FormulaC16H23ClO2
Molecular Weight282.81 g/mol
Exact Mass282.14
IUPAC Name2-[2-(5-chloro-2-ethoxyphenyl)butyl]-3-ethyloxirane
SMILESCCOc1ccc(Cl)cc1C(CC)CC1OC1CC
InChIInChI=1S/C16H23ClO2/c1-4-11(9-16-14(5-2)19-16)13-10-12(17)7-8-15(13)18-6-3/h7-8,10-11,14,16H,4-6,9H2,1-3H3
InChIKeyOBFYNLLMWYTXAM-UHFFFAOYSA-N
XLogP4.80
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 54.80
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-[2-ethoxy-5-(trifluoromethyl)phenyl]butyl]-3-ethyloxirane
CID 83921243
2-[2-(5-chloro-2,4-dimethoxyphenyl)butyl]-3-ethyloxirane
CID 83943363
4-(5-chloro-2-ethoxyphenyl)hexan-1-amine
CID 83933222
2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane
CID 83936121
1-amino-4-(5-chloro-2-ethoxyphenyl)hexan-2-ol
CID 83933326
4-chloro-1-ethoxy-2-[(Z)-hept-4-en-2-yl]benzene
CID 83933310
2-[2-(3,4-dichlorophenyl)butyl]-3-ethyloxirane
CID 83931298
2-(4-bromobutan-2-yl)-4-chloro-1-ethoxybenzene
CID 83933223
5-chloro-2-ethoxybenzenethiol
CID 91656523
2-[2-(4,5-diethoxy-2-fluorophenyl)propyl]-3-ethyloxirane
CID 83923153
(E)-3-(5-chloro-2-ethoxyphenyl)prop-2-enoyl chloride
CID 82041781
1-benzofuran-2-yl-(5-chloro-2-ethoxyphenyl)methanamine;hydrochloride
CID 139710624

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2-ethoxyphenyl)butyl]-3-ethyloxirane?
The IUPAC name of 2-[2-(5-chloro-2-ethoxyphenyl)butyl]-3-ethyloxirane (CID 83933316) is 2-[2-(5-chloro-2-ethoxyphenyl)butyl]-3-ethyloxirane.
What is the SMILES notation for 2-[2-(5-chloro-2-ethoxyphenyl)butyl]-3-ethyloxirane?
The canonical SMILES for 2-[2-(5-chloro-2-ethoxyphenyl)butyl]-3-ethyloxirane is CCOc1ccc(Cl)cc1C(CC)CC1OC1CC.
What is the InChIKey of 2-[2-(5-chloro-2-ethoxyphenyl)butyl]-3-ethyloxirane?
The InChIKey is OBFYNLLMWYTXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO2/c1-4-11(9-16-14(5-2)19-16)13-10-12(17)7-8-15(13)18-6-3/h7-8,10-11,14,16H,4-6,9H2,1-3H3.
What are the key properties of 2-[2-(5-chloro-2-ethoxyphenyl)butyl]-3-ethyloxirane?
2-[2-(5-chloro-2-ethoxyphenyl)butyl]-3-ethyloxirane has a molecular weight of 282.81 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2-ethoxyphenyl)butyl]-3-ethyloxirane is sourced from PubChem (CID 83933316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).