1,3-dibromo-5-(1-bromohexoxy)benzene;3,5-dibromophenol

C18H19Br5O2 — CID 141205438

IUPAC1,3-dibromo-5-(1-bromohexoxy)benzene;3,5-dibromophenol
SMILESCCCCCC(Br)Oc1cc(Br)cc(Br)c1.Oc1cc(Br)cc(Br)c1
InChIInChI=1S/C12H15Br3O.C6H4Br2O/c1-2-3-4-5-12(15)16-11-7-9(13)6-10(14)8-11;7-4-1-5(8)3-6(9)2-4/h6-8,12H,2-5H2,1H3;1-3,9H
InChIKeyQTCBSBOEKDLYCQ-UHFFFAOYSA-N
MW666.87 g/mol
LogP8.81
Rot. Bonds6

About 1,3-dibromo-5-(1-bromohexoxy)benzene;3,5-dibromophenol

1,3-dibromo-5-(1-bromohexoxy)benzene;3,5-dibromophenol (PubChem CID 141205438) has the molecular formula C18H19Br5O2 and a molecular weight of 666.87 g/mol. Its IUPAC name is 1,3-dibromo-5-(1-bromohexoxy)benzene;3,5-dibromophenol.

Molecular Properties

Compound Name1,3-dibromo-5-(1-bromohexoxy)benzene;3,5-dibromophenol
PubChem CID141205438
Molecular FormulaC18H19Br5O2
Molecular Weight666.87 g/mol
Exact Mass661.73
IUPAC Name1,3-dibromo-5-(1-bromohexoxy)benzene;3,5-dibromophenol
SMILESCCCCCC(Br)Oc1cc(Br)cc(Br)c1.Oc1cc(Br)cc(Br)c1
InChIInChI=1S/C12H15Br3O.C6H4Br2O/c1-2-3-4-5-12(15)16-11-7-9(13)6-10(14)8-11;7-4-1-5(8)3-6(9)2-4/h6-8,12H,2-5H2,1H3;1-3,9H
InChIKeyQTCBSBOEKDLYCQ-UHFFFAOYSA-N
XLogP8.81
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.87
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-[4-(1-bromohexoxy)phenyl]benzonitrile
CID 163213630
dipotassium;2-bromopropane;3,5-dibromophenol;1,3-dibromo-5-propan-2-yloxybenzene;hydride;oxido formate
CID 158707537
methyl (2R)-2-(3-bromo-5-hydroxyphenoxy)propanoate
CID 154610153
1,3-dibromo-5-(1-ethoxyethoxy)benzene
CID 134249105
5-(1-bromopentyl)benzene-1,3-diol
CID 54428742
4-octan-3-yloxyphenol
CID 54268247
4-[(1R)-1-aminohexyl]-2,6-dibromophenol;hydrochloride
CID 171199992
5-nonan-2-ylbenzene-1,3-diol
CID 15347172
3-bromo-5-methoxy-N-octan-2-ylaniline
CID 82857926
3-bromo-5-methoxy-N-nonan-2-ylaniline
CID 82857292
6-bromododecane;3-bromothiophene
CID 174619505
1-(3,5-dibromophenyl)heptylhydrazine
CID 107978976

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-(1-bromohexoxy)benzene;3,5-dibromophenol?
The IUPAC name of 1,3-dibromo-5-(1-bromohexoxy)benzene;3,5-dibromophenol (CID 141205438) is 1,3-dibromo-5-(1-bromohexoxy)benzene;3,5-dibromophenol.
What is the SMILES notation for 1,3-dibromo-5-(1-bromohexoxy)benzene;3,5-dibromophenol?
The canonical SMILES for 1,3-dibromo-5-(1-bromohexoxy)benzene;3,5-dibromophenol is CCCCCC(Br)Oc1cc(Br)cc(Br)c1.Oc1cc(Br)cc(Br)c1.
What is the InChIKey of 1,3-dibromo-5-(1-bromohexoxy)benzene;3,5-dibromophenol?
The InChIKey is QTCBSBOEKDLYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br3O.C6H4Br2O/c1-2-3-4-5-12(15)16-11-7-9(13)6-10(14)8-11;7-4-1-5(8)3-6(9)2-4/h6-8,12H,2-5H2,1H3;1-3,9H.
What are the key properties of 1,3-dibromo-5-(1-bromohexoxy)benzene;3,5-dibromophenol?
1,3-dibromo-5-(1-bromohexoxy)benzene;3,5-dibromophenol has a molecular weight of 666.87 g/mol, XLogP of 8.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-(1-bromohexoxy)benzene;3,5-dibromophenol is sourced from PubChem (CID 141205438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).