5-chloro-1-(chloromethyl)-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzene

C14H20Cl2O3 — CID 106454056

IUPAC5-chloro-1-(chloromethyl)-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzene
SMILESCOc1cc(Cl)cc(CCl)c1OCCOCC(C)C
InChIInChI=1S/C14H20Cl2O3/c1-10(2)9-18-4-5-19-14-11(8-15)6-12(16)7-13(14)17-3/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyBSMZEIABDJHWPC-UHFFFAOYSA-N
MW307.22 g/mol
LogP4.14
Rot. Bonds8

About 5-chloro-1-(chloromethyl)-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzene

5-chloro-1-(chloromethyl)-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzene (PubChem CID 106454056) has the molecular formula C14H20Cl2O3 and a molecular weight of 307.22 g/mol. Its IUPAC name is 5-chloro-1-(chloromethyl)-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzene.

Molecular Properties

Compound Name5-chloro-1-(chloromethyl)-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzene
PubChem CID106454056
Molecular FormulaC14H20Cl2O3
Molecular Weight307.22 g/mol
Exact Mass306.08
IUPAC Name5-chloro-1-(chloromethyl)-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzene
SMILESCOc1cc(Cl)cc(CCl)c1OCCOCC(C)C
InChIInChI=1S/C14H20Cl2O3/c1-10(2)9-18-4-5-19-14-11(8-15)6-12(16)7-13(14)17-3/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyBSMZEIABDJHWPC-UHFFFAOYSA-N
XLogP4.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-chloro-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]-N-methylmethanamine
CID 106450713
5-chloro-1-(chloromethyl)-2-(2-ethylbutoxy)-3-methoxybenzene
CID 113438867
5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene
CID 104666222
N-[[5-chloro-2-(2-ethoxyethoxy)-3-methoxyphenyl]methyl]propan-2-amine
CID 104664891
5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 104666332
5-chloro-1-(chloromethyl)-3-methoxy-2-(2,2,2-trifluoroethoxy)benzene
CID 104666188
2-[2-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol
CID 104664875
2-[5-chloro-2-(2-ethoxyethoxy)-3-methoxyphenyl]ethanamine
CID 104666878
1-[3,5-dichloro-2-[2-(2-methylpropoxy)ethoxy]phenyl]-N-methylmethanamine
CID 106449933
6-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106713088
1-(5-chloro-3-methoxy-2-propoxyphenyl)propan-2-amine
CID 104666968
2-[2-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]ethyl]-1-methylimidazole
CID 114528471

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(chloromethyl)-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzene?
The IUPAC name of 5-chloro-1-(chloromethyl)-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzene (CID 106454056) is 5-chloro-1-(chloromethyl)-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzene.
What is the SMILES notation for 5-chloro-1-(chloromethyl)-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzene?
The canonical SMILES for 5-chloro-1-(chloromethyl)-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzene is COc1cc(Cl)cc(CCl)c1OCCOCC(C)C.
What is the InChIKey of 5-chloro-1-(chloromethyl)-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzene?
The InChIKey is BSMZEIABDJHWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2O3/c1-10(2)9-18-4-5-19-14-11(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)-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzene?
5-chloro-1-(chloromethyl)-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzene has a molecular weight of 307.22 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(chloromethyl)-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzene is sourced from PubChem (CID 106454056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).