5-chloro-1-(chloromethyl)-2-(2-ethylbutoxy)-3-methoxybenzene

C14H20Cl2O2 — CID 113438867

IUPAC5-chloro-1-(chloromethyl)-2-(2-ethylbutoxy)-3-methoxybenzene
SMILESCCC(CC)COc1c(CCl)cc(Cl)cc1OC
InChIInChI=1S/C14H20Cl2O2/c1-4-10(5-2)9-18-14-11(8-15)6-12(16)7-13(14)17-3/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyGSWSKNFLKRNGRI-UHFFFAOYSA-N
MW291.22 g/mol
LogP4.90
Rot. Bonds7

About 5-chloro-1-(chloromethyl)-2-(2-ethylbutoxy)-3-methoxybenzene

5-chloro-1-(chloromethyl)-2-(2-ethylbutoxy)-3-methoxybenzene (PubChem CID 113438867) has the molecular formula C14H20Cl2O2 and a molecular weight of 291.22 g/mol. Its IUPAC name is 5-chloro-1-(chloromethyl)-2-(2-ethylbutoxy)-3-methoxybenzene.

Molecular Properties

Compound Name5-chloro-1-(chloromethyl)-2-(2-ethylbutoxy)-3-methoxybenzene
PubChem CID113438867
Molecular FormulaC14H20Cl2O2
Molecular Weight291.22 g/mol
Exact Mass290.08
IUPAC Name5-chloro-1-(chloromethyl)-2-(2-ethylbutoxy)-3-methoxybenzene
SMILESCCC(CC)COc1c(CCl)cc(Cl)cc1OC
InChIInChI=1S/C14H20Cl2O2/c1-4-10(5-2)9-18-14-11(8-15)6-12(16)7-13(14)17-3/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyGSWSKNFLKRNGRI-UHFFFAOYSA-N
XLogP4.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-chloro-1-(chloromethyl)-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzene
CID 106454056
5-chloro-1-(chloromethyl)-3-methoxy-2-(2,2,2-trifluoroethoxy)benzene
CID 104666188
5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene
CID 104666222
2-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]butanenitrile
CID 104666243
1-[5-chloro-2-(2,2-difluoroethoxy)-3-methoxyphenyl]butan-2-amine
CID 104667098
5-chloro-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methoxybenzene
CID 104666195
5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 104666332
5-chloro-1-(chloromethyl)-2-[(2,3-dichlorophenyl)methoxy]-3-methoxybenzene
CID 107306943
3-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol
CID 104665899
1-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]-3-ethoxypropan-2-ol
CID 104664675
5-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethyl-1,2,4-triazole
CID 104666337
1-[5-chloro-3-methoxy-2-(2-methylpentoxy)phenyl]butan-2-amine
CID 104667125

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(chloromethyl)-2-(2-ethylbutoxy)-3-methoxybenzene?
The IUPAC name of 5-chloro-1-(chloromethyl)-2-(2-ethylbutoxy)-3-methoxybenzene (CID 113438867) is 5-chloro-1-(chloromethyl)-2-(2-ethylbutoxy)-3-methoxybenzene.
What is the SMILES notation for 5-chloro-1-(chloromethyl)-2-(2-ethylbutoxy)-3-methoxybenzene?
The canonical SMILES for 5-chloro-1-(chloromethyl)-2-(2-ethylbutoxy)-3-methoxybenzene is CCC(CC)COc1c(CCl)cc(Cl)cc1OC.
What is the InChIKey of 5-chloro-1-(chloromethyl)-2-(2-ethylbutoxy)-3-methoxybenzene?
The InChIKey is GSWSKNFLKRNGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2O2/c1-4-10(5-2)9-18-14-11(8-15)6-12(16)7-13(14)17-3/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of 5-chloro-1-(chloromethyl)-2-(2-ethylbutoxy)-3-methoxybenzene?
5-chloro-1-(chloromethyl)-2-(2-ethylbutoxy)-3-methoxybenzene has a molecular weight of 291.22 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(chloromethyl)-2-(2-ethylbutoxy)-3-methoxybenzene is sourced from PubChem (CID 113438867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).