5-chloro-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methoxybenzene

C17H18Cl2O2 — CID 104666195

IUPAC5-chloro-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methoxybenzene
SMILESCOc1cc(Cl)cc(CCl)c1OCc1ccc(C)c(C)c1
InChIInChI=1S/C17H18Cl2O2/c1-11-4-5-13(6-12(11)2)10-21-17-14(9-18)7-15(19)8-16(17)20-3/h4-8H,9-10H2,1-3H3
InChIKeyBQROGBVXCJGTPH-UHFFFAOYSA-N
MW325.24 g/mol
LogP5.28
Rot. Bonds5

About 5-chloro-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methoxybenzene

5-chloro-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methoxybenzene (PubChem CID 104666195) has the molecular formula C17H18Cl2O2 and a molecular weight of 325.24 g/mol. Its IUPAC name is 5-chloro-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methoxybenzene.

Molecular Properties

Compound Name5-chloro-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methoxybenzene
PubChem CID104666195
Molecular FormulaC17H18Cl2O2
Molecular Weight325.24 g/mol
Exact Mass324.07
IUPAC Name5-chloro-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methoxybenzene
SMILESCOc1cc(Cl)cc(CCl)c1OCc1ccc(C)c(C)c1
InChIInChI=1S/C17H18Cl2O2/c1-11-4-5-13(6-12(11)2)10-21-17-14(9-18)7-15(19)8-16(17)20-3/h4-8H,9-10H2,1-3H3
InChIKeyBQROGBVXCJGTPH-UHFFFAOYSA-N
XLogP5.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.24
LogP ≤ 55.28
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

4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]benzonitrile
CID 104666290
5-bromo-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methylbenzene
CID 115962338
5-chloro-1-(chloromethyl)-2-[(2,3-dichlorophenyl)methoxy]-3-methoxybenzene
CID 107306943
2-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-6-methylpyridine
CID 104666335
2-[(5-bromo-2-fluorophenyl)methoxy]-5-chloro-1-(chloromethyl)-3-methoxybenzene
CID 104666298
5-bromo-2-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]pyridine
CID 104799223
4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethylpyrazole
CID 104666304
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-bromo-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1-methoxybenzene
CID 115956472
5-chloro-1-(chloromethyl)-2-(2-ethylbutoxy)-3-methoxybenzene
CID 113438867
1,5-dichloro-3-(chloromethyl)-2-[(3,4-dichlorophenyl)methoxy]benzene
CID 63536214

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methoxybenzene?
The IUPAC name of 5-chloro-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methoxybenzene (CID 104666195) is 5-chloro-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methoxybenzene.
What is the SMILES notation for 5-chloro-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methoxybenzene?
The canonical SMILES for 5-chloro-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methoxybenzene is COc1cc(Cl)cc(CCl)c1OCc1ccc(C)c(C)c1.
What is the InChIKey of 5-chloro-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methoxybenzene?
The InChIKey is BQROGBVXCJGTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2O2/c1-11-4-5-13(6-12(11)2)10-21-17-14(9-18)7-15(19)8-16(17)20-3/h4-8H,9-10H2,1-3H3.
What are the key properties of 5-chloro-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methoxybenzene?
5-chloro-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methoxybenzene has a molecular weight of 325.24 g/mol, XLogP of 5.28, 5 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-[(3,4-dimethylphenyl)methoxy]-3-methoxybenzene is sourced from PubChem (CID 104666195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).