2-[2-(5-chloro-2,4-dimethoxyphenyl)butyl]-3-ethyloxirane

C16H23ClO3 — CID 83943363

IUPAC2-[2-(5-chloro-2,4-dimethoxyphenyl)butyl]-3-ethyloxirane
SMILESCCC(CC1OC1CC)c1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C16H23ClO3/c1-5-10(7-16-13(6-2)20-16)11-8-12(17)15(19-4)9-14(11)18-3/h8-10,13,16H,5-7H2,1-4H3
InChIKeyZSNLKMJMWUJVCV-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.42
Rot. Bonds7

About 2-[2-(5-chloro-2,4-dimethoxyphenyl)butyl]-3-ethyloxirane

2-[2-(5-chloro-2,4-dimethoxyphenyl)butyl]-3-ethyloxirane (PubChem CID 83943363) has the molecular formula C16H23ClO3 and a molecular weight of 298.81 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)butyl]-3-ethyloxirane.

Molecular Properties

Compound Name2-[2-(5-chloro-2,4-dimethoxyphenyl)butyl]-3-ethyloxirane
PubChem CID83943363
Molecular FormulaC16H23ClO3
Molecular Weight298.81 g/mol
Exact Mass298.13
IUPAC Name2-[2-(5-chloro-2,4-dimethoxyphenyl)butyl]-3-ethyloxirane
SMILESCCC(CC1OC1CC)c1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C16H23ClO3/c1-5-10(7-16-13(6-2)20-16)11-8-12(17)15(19-4)9-14(11)18-3/h8-10,13,16H,5-7H2,1-4H3
InChIKeyZSNLKMJMWUJVCV-UHFFFAOYSA-N
XLogP4.42
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-chloro-4,5-dimethoxyphenyl)butyl]-3-methyloxirane
CID 83943659
2-[2-(5-chloro-2-ethoxyphenyl)butyl]-3-ethyloxirane
CID 83933316
2-[2-(3-chloro-4-methoxyphenyl)butyl]-3-methyloxirane
CID 83928556
2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)butyl]-3-ethyloxirane
CID 83940530
2-[2-(3,4-dichlorophenyl)butyl]-3-ethyloxirane
CID 83931298
1-chloro-5-[(Z)-hept-4-en-2-yl]-2,4-dimethoxybenzene
CID 83943357
2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]butyl]-3-ethyloxirane
CID 83921243
2-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)butyl]-3-ethyloxirane
CID 83942992
2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane
CID 83922415
1-(4-chloro-2,5-dimethoxyphenyl)propan-1-ol
CID 82268059
2-(5-chloro-2-methoxy-4-methylphenyl)-N-methylbutan-1-amine
CID 116964692
2-[2-(2-methoxy-3,5-dimethylphenyl)butyl]-3-methyloxirane
CID 83941990

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)butyl]-3-ethyloxirane?
The IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)butyl]-3-ethyloxirane (CID 83943363) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)butyl]-3-ethyloxirane.
What is the SMILES notation for 2-[2-(5-chloro-2,4-dimethoxyphenyl)butyl]-3-ethyloxirane?
The canonical SMILES for 2-[2-(5-chloro-2,4-dimethoxyphenyl)butyl]-3-ethyloxirane is CCC(CC1OC1CC)c1cc(Cl)c(OC)cc1OC.
What is the InChIKey of 2-[2-(5-chloro-2,4-dimethoxyphenyl)butyl]-3-ethyloxirane?
The InChIKey is ZSNLKMJMWUJVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO3/c1-5-10(7-16-13(6-2)20-16)11-8-12(17)15(19-4)9-14(11)18-3/h8-10,13,16H,5-7H2,1-4H3.
What are the key properties of 2-[2-(5-chloro-2,4-dimethoxyphenyl)butyl]-3-ethyloxirane?
2-[2-(5-chloro-2,4-dimethoxyphenyl)butyl]-3-ethyloxirane has a molecular weight of 298.81 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2,4-dimethoxyphenyl)butyl]-3-ethyloxirane is sourced from PubChem (CID 83943363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).