1-bromo-4-[2-bromo-4-(4-methoxyphenyl)butyl]benzene

C17H18Br2O — CID 63542238

IUPAC1-bromo-4-[2-bromo-4-(4-methoxyphenyl)butyl]benzene
SMILESCOc1ccc(CCC(Br)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18Br2O/c1-20-17-10-5-13(6-11-17)2-9-16(19)12-14-3-7-15(18)8-4-14/h3-8,10-11,16H,2,9,12H2,1H3
InChIKeyXYXNTQFDZARCCS-UHFFFAOYSA-N
MW398.14 g/mol
LogP5.40
Rot. Bonds6

About 1-bromo-4-[2-bromo-4-(4-methoxyphenyl)butyl]benzene

1-bromo-4-[2-bromo-4-(4-methoxyphenyl)butyl]benzene (PubChem CID 63542238) has the molecular formula C17H18Br2O and a molecular weight of 398.14 g/mol. Its IUPAC name is 1-bromo-4-[2-bromo-4-(4-methoxyphenyl)butyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[2-bromo-4-(4-methoxyphenyl)butyl]benzene
PubChem CID63542238
Molecular FormulaC17H18Br2O
Molecular Weight398.14 g/mol
Exact Mass395.97
IUPAC Name1-bromo-4-[2-bromo-4-(4-methoxyphenyl)butyl]benzene
SMILESCOc1ccc(CCC(Br)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18Br2O/c1-20-17-10-5-13(6-11-17)2-9-16(19)12-14-3-7-15(18)8-4-14/h3-8,10-11,16H,2,9,12H2,1H3
InChIKeyXYXNTQFDZARCCS-UHFFFAOYSA-N
XLogP5.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.14
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-4-(4-methoxyphenyl)butan-2-ol
CID 63015995
4-[2-bromo-4-(4-methoxyphenyl)butyl]-1,2-dimethylbenzene
CID 63544299
1-[2-bromo-4-(4-methoxyphenyl)butyl]-2-methoxybenzene
CID 63543653
1-(2-bromohexyl)-4-methoxybenzene
CID 63543278
1-bromo-4-[1-chloro-3-(4-methoxyphenyl)propyl]benzene
CID 55199636
4-bromo-1-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-methoxybenzene
CID 115370103
1-methoxy-4-[2-[1-(4-methoxyphenyl)-4-phenylbutan-2-yl]oxy-4-phenylbutyl]benzene
CID 130301426
1-(2-bromo-4,5,5-trimethylhexyl)-4-methoxybenzene
CID 63834726
1-(4-bromothiophen-2-yl)-4-(4-methoxyphenyl)butan-2-amine
CID 115847825
1-bromo-4-[2-bromo-3-(2-methoxyphenyl)propyl]benzene
CID 121269535
(4-bromophenyl)methyl-[(4-methoxyphenyl)methyl]azanium
CID 3504597
1-(3,4-dimethylpentyl)-4-methoxybenzene
CID 90900770

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-bromo-4-(4-methoxyphenyl)butyl]benzene?
The IUPAC name of 1-bromo-4-[2-bromo-4-(4-methoxyphenyl)butyl]benzene (CID 63542238) is 1-bromo-4-[2-bromo-4-(4-methoxyphenyl)butyl]benzene.
What is the SMILES notation for 1-bromo-4-[2-bromo-4-(4-methoxyphenyl)butyl]benzene?
The canonical SMILES for 1-bromo-4-[2-bromo-4-(4-methoxyphenyl)butyl]benzene is COc1ccc(CCC(Br)Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[2-bromo-4-(4-methoxyphenyl)butyl]benzene?
The InChIKey is XYXNTQFDZARCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2O/c1-20-17-10-5-13(6-11-17)2-9-16(19)12-14-3-7-15(18)8-4-14/h3-8,10-11,16H,2,9,12H2,1H3.
What are the key properties of 1-bromo-4-[2-bromo-4-(4-methoxyphenyl)butyl]benzene?
1-bromo-4-[2-bromo-4-(4-methoxyphenyl)butyl]benzene has a molecular weight of 398.14 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-bromo-4-(4-methoxyphenyl)butyl]benzene is sourced from PubChem (CID 63542238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).