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

C15H21ClO3 — CID 83943659

IUPAC2-[2-(2-chloro-4,5-dimethoxyphenyl)butyl]-3-methyloxirane
SMILESCCC(CC1OC1C)c1cc(OC)c(OC)cc1Cl
InChIInChI=1S/C15H21ClO3/c1-5-10(6-13-9(2)19-13)11-7-14(17-3)15(18-4)8-12(11)16/h7-10,13H,5-6H2,1-4H3
InChIKeyHDFFIUUPVMAOFU-UHFFFAOYSA-N
MW284.78 g/mol
LogP4.03
Rot. Bonds6

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

2-[2-(2-chloro-4,5-dimethoxyphenyl)butyl]-3-methyloxirane (PubChem CID 83943659) has the molecular formula C15H21ClO3 and a molecular weight of 284.78 g/mol. Its IUPAC name is 2-[2-(2-chloro-4,5-dimethoxyphenyl)butyl]-3-methyloxirane.

Molecular Properties

Compound Name2-[2-(2-chloro-4,5-dimethoxyphenyl)butyl]-3-methyloxirane
PubChem CID83943659
Molecular FormulaC15H21ClO3
Molecular Weight284.78 g/mol
Exact Mass284.12
IUPAC Name2-[2-(2-chloro-4,5-dimethoxyphenyl)butyl]-3-methyloxirane
SMILESCCC(CC1OC1C)c1cc(OC)c(OC)cc1Cl
InChIInChI=1S/C15H21ClO3/c1-5-10(6-13-9(2)19-13)11-7-14(17-3)15(18-4)8-12(11)16/h7-10,13H,5-6H2,1-4H3
InChIKeyHDFFIUUPVMAOFU-UHFFFAOYSA-N
XLogP4.03
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.78
LogP ≤ 54.03
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-(3-chloro-4-methoxyphenyl)butyl]-3-methyloxirane
CID 83928556
2-[2-(5-chloro-2,4-dimethoxyphenyl)butyl]-3-ethyloxirane
CID 83943363
2-[2-(2-methoxy-3,5-dimethylphenyl)butyl]-3-methyloxirane
CID 83941990
2-[2-(4-ethoxy-2-methylphenyl)butyl]-3-methyloxirane
CID 83936677
2-[2-(2-fluoro-4-methylphenyl)butyl]-3-methyloxirane
CID 83925797
2-[2-(3-chloro-2,5-dimethyl-6-propoxyphenyl)butyl]-3-methyloxirane
CID 83940779
2-[2-(5-chloro-2-ethoxyphenyl)butyl]-3-ethyloxirane
CID 83933316
1-(2-chloro-4,5-dimethoxyphenyl)-N-ethyl-2-methylpropan-1-amine
CID 43492723
1-chloro-2-[(Z)-hex-4-en-2-yl]-4,5-dimethoxybenzene
CID 83943646
3-(2-chloro-4,5-dimethoxyphenyl)butanoic acid
CID 83959363
1-chloro-4,5-diethoxy-2-hex-5-en-3-ylbenzene
CID 83943763
1-(4-chloro-2,5-dimethoxyphenyl)propan-1-ol
CID 82268059

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-4,5-dimethoxyphenyl)butyl]-3-methyloxirane?
The IUPAC name of 2-[2-(2-chloro-4,5-dimethoxyphenyl)butyl]-3-methyloxirane (CID 83943659) is 2-[2-(2-chloro-4,5-dimethoxyphenyl)butyl]-3-methyloxirane.
What is the SMILES notation for 2-[2-(2-chloro-4,5-dimethoxyphenyl)butyl]-3-methyloxirane?
The canonical SMILES for 2-[2-(2-chloro-4,5-dimethoxyphenyl)butyl]-3-methyloxirane is CCC(CC1OC1C)c1cc(OC)c(OC)cc1Cl.
What is the InChIKey of 2-[2-(2-chloro-4,5-dimethoxyphenyl)butyl]-3-methyloxirane?
The InChIKey is HDFFIUUPVMAOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO3/c1-5-10(6-13-9(2)19-13)11-7-14(17-3)15(18-4)8-12(11)16/h7-10,13H,5-6H2,1-4H3.
What are the key properties of 2-[2-(2-chloro-4,5-dimethoxyphenyl)butyl]-3-methyloxirane?
2-[2-(2-chloro-4,5-dimethoxyphenyl)butyl]-3-methyloxirane has a molecular weight of 284.78 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-4,5-dimethoxyphenyl)butyl]-3-methyloxirane is sourced from PubChem (CID 83943659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).