1-[1-bromo-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-4-chlorobenzene

C15H22BrClO3 — CID 104568762

IUPAC1-[1-bromo-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-4-chlorobenzene
SMILESCOCCOCCOCCC(CBr)c1ccc(Cl)cc1
InChIInChI=1S/C15H22BrClO3/c1-18-8-9-20-11-10-19-7-6-14(12-16)13-2-4-15(17)5-3-13/h2-5,14H,6-12H2,1H3
InChIKeyGVVPXESXXHANRW-UHFFFAOYSA-N
MW365.70 g/mol
LogP3.89
Rot. Bonds11

About 1-[1-bromo-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-4-chlorobenzene

1-[1-bromo-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-4-chlorobenzene (PubChem CID 104568762) has the molecular formula C15H22BrClO3 and a molecular weight of 365.70 g/mol. Its IUPAC name is 1-[1-bromo-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[1-bromo-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-4-chlorobenzene
PubChem CID104568762
Molecular FormulaC15H22BrClO3
Molecular Weight365.70 g/mol
Exact Mass364.04
IUPAC Name1-[1-bromo-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-4-chlorobenzene
SMILESCOCCOCCOCCC(CBr)c1ccc(Cl)cc1
InChIInChI=1S/C15H22BrClO3/c1-18-8-9-20-11-10-19-7-6-14(12-16)13-2-4-15(17)5-3-13/h2-5,14H,6-12H2,1H3
InChIKeyGVVPXESXXHANRW-UHFFFAOYSA-N
XLogP3.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.70
LogP ≤ 53.89
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-bromo-5-(2-methoxyethoxy)pentan-2-yl]benzene
CID 103415412
1-bromo-4-(1-bromo-4-propoxybutan-2-yl)benzene
CID 106459673
2-(4-chlorophenyl)-4-(3-methoxypropoxy)-N-propan-2-ylbutan-1-amine
CID 103183680
1-bromo-4-(1-bromo-6-methoxyhexan-2-yl)benzene
CID 104650728
1-chloro-4-(1-chloro-4-propoxybutan-2-yl)benzene
CID 106459667
2-(4-chlorophenyl)-4-methoxy-N-methylbutan-1-amine
CID 79441568
2-(4-chlorophenyl)-4-(3-methoxypropoxy)-N-propylbutan-1-amine
CID 103183686
N-[1-(4-chlorophenyl)ethyl]-2-(2-methoxyethoxy)acetamide
CID 78797053
1-(1-bromo-4-ethoxybutan-2-yl)-4-fluorobenzene
CID 79434942
2-(4-bromophenyl)-N-tert-butyl-4-(2-methoxyethoxy)butan-1-amine
CID 79431613
1-[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]-3-methylbenzene
CID 103415429
2-(4-chlorophenyl)-3-methoxypropan-1-ol
CID 103985044

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-4-chlorobenzene?
The IUPAC name of 1-[1-bromo-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-4-chlorobenzene (CID 104568762) is 1-[1-bromo-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-4-chlorobenzene.
What is the SMILES notation for 1-[1-bromo-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-4-chlorobenzene?
The canonical SMILES for 1-[1-bromo-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-4-chlorobenzene is COCCOCCOCCC(CBr)c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-bromo-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-4-chlorobenzene?
The InChIKey is GVVPXESXXHANRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClO3/c1-18-8-9-20-11-10-19-7-6-14(12-16)13-2-4-15(17)5-3-13/h2-5,14H,6-12H2,1H3.
What are the key properties of 1-[1-bromo-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-4-chlorobenzene?
1-[1-bromo-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-4-chlorobenzene has a molecular weight of 365.70 g/mol, XLogP of 3.89, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-4-chlorobenzene is sourced from PubChem (CID 104568762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).