1-[4-bromo-3-(3-chlorophenyl)butoxy]-2-methoxybenzene

C17H18BrClO2 — CID 79432961

IUPAC1-[4-bromo-3-(3-chlorophenyl)butoxy]-2-methoxybenzene
SMILESCOc1ccccc1OCCC(CBr)c1cccc(Cl)c1
InChIInChI=1S/C17H18BrClO2/c1-20-16-7-2-3-8-17(16)21-10-9-14(12-18)13-5-4-6-15(19)11-13/h2-8,11,14H,9-10,12H2,1H3
InChIKeyGRGIABGDQOLRIG-UHFFFAOYSA-N
MW369.69 g/mol
LogP5.30
Rot. Bonds7

About 1-[4-bromo-3-(3-chlorophenyl)butoxy]-2-methoxybenzene

1-[4-bromo-3-(3-chlorophenyl)butoxy]-2-methoxybenzene (PubChem CID 79432961) has the molecular formula C17H18BrClO2 and a molecular weight of 369.69 g/mol. Its IUPAC name is 1-[4-bromo-3-(3-chlorophenyl)butoxy]-2-methoxybenzene.

Molecular Properties

Compound Name1-[4-bromo-3-(3-chlorophenyl)butoxy]-2-methoxybenzene
PubChem CID79432961
Molecular FormulaC17H18BrClO2
Molecular Weight369.69 g/mol
Exact Mass368.02
IUPAC Name1-[4-bromo-3-(3-chlorophenyl)butoxy]-2-methoxybenzene
SMILESCOc1ccccc1OCCC(CBr)c1cccc(Cl)c1
InChIInChI=1S/C17H18BrClO2/c1-20-16-7-2-3-8-17(16)21-10-9-14(12-18)13-5-4-6-15(19)11-13/h2-8,11,14H,9-10,12H2,1H3
InChIKeyGRGIABGDQOLRIG-UHFFFAOYSA-N
XLogP5.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.69
LogP ≤ 55.30
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

1-bromo-3-[4-bromo-3-(3-chlorophenyl)butoxy]benzene
CID 79432512
1-chloro-4-[1-chloro-4-(2-methoxyphenoxy)butan-2-yl]benzene
CID 79433395
4-(2-methoxyphenoxy)-2-(3-methylphenyl)butan-1-amine
CID 79422486
1-(1-bromo-5-ethoxypentan-2-yl)-3-chlorobenzene
CID 79430327
2-(3-chlorophenyl)-3-(2-methoxyphenoxy)propanoic acid
CID 117243365
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 7944732
2-(3-chlorophenyl)-4-phenoxybutan-1-ol
CID 79443608
2-(3-chlorophenyl)-4-methoxybutan-1-amine
CID 79443641
2-(4-bromophenyl)-4-(2-methoxyphenoxy)butan-1-amine
CID 79429853
2-(3-chlorophenyl)-4-(2-methylphenoxy)butanenitrile
CID 82137183
1-[4-chloro-3-(chloromethyl)butoxy]-2-methoxybenzene
CID 79447279
1-[1-(3-chlorophenyl)ethylamino]-3-(2-methoxyphenoxy)propan-2-ol
CID 138960443

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(3-chlorophenyl)butoxy]-2-methoxybenzene?
The IUPAC name of 1-[4-bromo-3-(3-chlorophenyl)butoxy]-2-methoxybenzene (CID 79432961) is 1-[4-bromo-3-(3-chlorophenyl)butoxy]-2-methoxybenzene.
What is the SMILES notation for 1-[4-bromo-3-(3-chlorophenyl)butoxy]-2-methoxybenzene?
The canonical SMILES for 1-[4-bromo-3-(3-chlorophenyl)butoxy]-2-methoxybenzene is COc1ccccc1OCCC(CBr)c1cccc(Cl)c1.
What is the InChIKey of 1-[4-bromo-3-(3-chlorophenyl)butoxy]-2-methoxybenzene?
The InChIKey is GRGIABGDQOLRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClO2/c1-20-16-7-2-3-8-17(16)21-10-9-14(12-18)13-5-4-6-15(19)11-13/h2-8,11,14H,9-10,12H2,1H3.
What are the key properties of 1-[4-bromo-3-(3-chlorophenyl)butoxy]-2-methoxybenzene?
1-[4-bromo-3-(3-chlorophenyl)butoxy]-2-methoxybenzene has a molecular weight of 369.69 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(3-chlorophenyl)butoxy]-2-methoxybenzene is sourced from PubChem (CID 79432961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).