1,3-dibromo-5-[3-(4-bromophenoxy)propoxy]benzene

C15H13Br3O2 — CID 59330896

IUPAC1,3-dibromo-5-[3-(4-bromophenoxy)propoxy]benzene
SMILESBrc1ccc(OCCCOc2cc(Br)cc(Br)c2)cc1
InChIInChI=1S/C15H13Br3O2/c16-11-2-4-14(5-3-11)19-6-1-7-20-15-9-12(17)8-13(18)10-15/h2-5,8-10H,1,6-7H2
InChIKeyIGNDMUVQNQZISP-UHFFFAOYSA-N
MW464.98 g/mol
LogP5.82
Rot. Bonds6

About 1,3-dibromo-5-[3-(4-bromophenoxy)propoxy]benzene

1,3-dibromo-5-[3-(4-bromophenoxy)propoxy]benzene (PubChem CID 59330896) has the molecular formula C15H13Br3O2 and a molecular weight of 464.98 g/mol. Its IUPAC name is 1,3-dibromo-5-[3-(4-bromophenoxy)propoxy]benzene.

Molecular Properties

Compound Name1,3-dibromo-5-[3-(4-bromophenoxy)propoxy]benzene
PubChem CID59330896
Molecular FormulaC15H13Br3O2
Molecular Weight464.98 g/mol
Exact Mass461.85
IUPAC Name1,3-dibromo-5-[3-(4-bromophenoxy)propoxy]benzene
SMILESBrc1ccc(OCCCOc2cc(Br)cc(Br)c2)cc1
InChIInChI=1S/C15H13Br3O2/c16-11-2-4-14(5-3-11)19-6-1-7-20-15-9-12(17)8-13(18)10-15/h2-5,8-10H,1,6-7H2
InChIKeyIGNDMUVQNQZISP-UHFFFAOYSA-N
XLogP5.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.98
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-1-[3-(4-bromophenoxy)propoxy]benzene
CID 59330867
[4-[6-[3,5-bis[6-[4-[(4-bromophenyl)diazenyl]phenoxy]hexoxy]phenoxy]hexoxy]phenyl]-(4-bromophenyl)diazene
CID 102136768
4-(3,5-dibromophenoxy)butan-1-amine
CID 58473620
1,3-dibromo-5-propoxybenzene
CID 58270933
2-(3,5-dibromophenoxy)ethanol
CID 125479638
1-bromo-4-[2-[2-(bromomethoxy)ethoxy]ethoxy]benzene
CID 172635256
1-bromo-4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]benzene
CID 146502116
3-(4-bromophenoxy)propyl-diethylazanium
CID 2057944
N-(4-bromophenyl)-4-butoxy-N-(4-butoxyphenyl)aniline
CID 53438256
3-bromo-5-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 103588250
[3,5-dibromo-4-[2-(4-bromophenoxy)ethoxy]phenyl]methanamine
CID 107741280
4-[6-(4-bromophenoxy)hexoxy]benzaldehyde
CID 155015621

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-[3-(4-bromophenoxy)propoxy]benzene?
The IUPAC name of 1,3-dibromo-5-[3-(4-bromophenoxy)propoxy]benzene (CID 59330896) is 1,3-dibromo-5-[3-(4-bromophenoxy)propoxy]benzene.
What is the SMILES notation for 1,3-dibromo-5-[3-(4-bromophenoxy)propoxy]benzene?
The canonical SMILES for 1,3-dibromo-5-[3-(4-bromophenoxy)propoxy]benzene is Brc1ccc(OCCCOc2cc(Br)cc(Br)c2)cc1.
What is the InChIKey of 1,3-dibromo-5-[3-(4-bromophenoxy)propoxy]benzene?
The InChIKey is IGNDMUVQNQZISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br3O2/c16-11-2-4-14(5-3-11)19-6-1-7-20-15-9-12(17)8-13(18)10-15/h2-5,8-10H,1,6-7H2.
What are the key properties of 1,3-dibromo-5-[3-(4-bromophenoxy)propoxy]benzene?
1,3-dibromo-5-[3-(4-bromophenoxy)propoxy]benzene has a molecular weight of 464.98 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-[3-(4-bromophenoxy)propoxy]benzene is sourced from PubChem (CID 59330896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).