1-bromo-2-[1-bromo-3-[3-bromo-3-(2-bromophenyl)propoxy]propyl]benzene

C18H18Br4O — CID 141129740

IUPAC1-bromo-2-[1-bromo-3-[3-bromo-3-(2-bromophenyl)propoxy]propyl]benzene
SMILESBrc1ccccc1C(Br)CCOCCC(Br)c1ccccc1Br
InChIInChI=1S/C18H18Br4O/c19-15-7-3-1-5-13(15)17(21)9-11-23-12-10-18(22)14-6-2-4-8-16(14)20/h1-8,17-18H,9-12H2
InChIKeyIKLNGGAGJBZSDE-UHFFFAOYSA-N
MW569.96 g/mol
LogP7.58
Rot. Bonds8

About 1-bromo-2-[1-bromo-3-[3-bromo-3-(2-bromophenyl)propoxy]propyl]benzene

1-bromo-2-[1-bromo-3-[3-bromo-3-(2-bromophenyl)propoxy]propyl]benzene (PubChem CID 141129740) has the molecular formula C18H18Br4O and a molecular weight of 569.96 g/mol. Its IUPAC name is 1-bromo-2-[1-bromo-3-[3-bromo-3-(2-bromophenyl)propoxy]propyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[1-bromo-3-[3-bromo-3-(2-bromophenyl)propoxy]propyl]benzene
PubChem CID141129740
Molecular FormulaC18H18Br4O
Molecular Weight569.96 g/mol
Exact Mass565.81
IUPAC Name1-bromo-2-[1-bromo-3-[3-bromo-3-(2-bromophenyl)propoxy]propyl]benzene
SMILESBrc1ccccc1C(Br)CCOCCC(Br)c1ccccc1Br
InChIInChI=1S/C18H18Br4O/c19-15-7-3-1-5-13(15)17(21)9-11-23-12-10-18(22)14-6-2-4-8-16(14)20/h1-8,17-18H,9-12H2
InChIKeyIKLNGGAGJBZSDE-UHFFFAOYSA-N
XLogP7.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.96
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-3-[1-bromo-3-(2,2-dimethylbut-3-ynoxy)propyl]-2-fluorobenzene
CID 171078952
2-(2-bromophenyl)-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid
CID 104565058
2-(2-bromophenyl)-4-[2-(2-methoxyethoxy)ethoxy]-N-methylbutan-1-amine
CID 104566805
2-(2-bromophenyl)-4-propoxy-N-propylbutan-1-amine
CID 106457201
2-(2-bromophenyl)-N-tert-butyl-4-propoxybutan-1-amine
CID 106457208
2-(2-bromophenyl)-4-(3-methoxypropoxy)-N-methylbutan-1-amine
CID 103183720
2-(2-bromophenyl)-N-tert-butyl-4-(2-methoxyethoxy)butan-1-amine
CID 79436354
2-[3-bromo-3-(2-bromophenyl)propyl]pyrrolidine;hydrobromide
CID 14330430
1-bromo-2-[2-(3-methylbutoxy)ethyl]benzene
CID 91691606
(1S)-1-(2-bromophenyl)ethanol
CID 139073913
(1S)-1-(2-bromophenyl)ethanol
CID 6950331
(2-bromophenyl)methanediamine
CID 22286781

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[1-bromo-3-[3-bromo-3-(2-bromophenyl)propoxy]propyl]benzene?
The IUPAC name of 1-bromo-2-[1-bromo-3-[3-bromo-3-(2-bromophenyl)propoxy]propyl]benzene (CID 141129740) is 1-bromo-2-[1-bromo-3-[3-bromo-3-(2-bromophenyl)propoxy]propyl]benzene.
What is the SMILES notation for 1-bromo-2-[1-bromo-3-[3-bromo-3-(2-bromophenyl)propoxy]propyl]benzene?
The canonical SMILES for 1-bromo-2-[1-bromo-3-[3-bromo-3-(2-bromophenyl)propoxy]propyl]benzene is Brc1ccccc1C(Br)CCOCCC(Br)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-[1-bromo-3-[3-bromo-3-(2-bromophenyl)propoxy]propyl]benzene?
The InChIKey is IKLNGGAGJBZSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br4O/c19-15-7-3-1-5-13(15)17(21)9-11-23-12-10-18(22)14-6-2-4-8-16(14)20/h1-8,17-18H,9-12H2.
What are the key properties of 1-bromo-2-[1-bromo-3-[3-bromo-3-(2-bromophenyl)propoxy]propyl]benzene?
1-bromo-2-[1-bromo-3-[3-bromo-3-(2-bromophenyl)propoxy]propyl]benzene has a molecular weight of 569.96 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[1-bromo-3-[3-bromo-3-(2-bromophenyl)propoxy]propyl]benzene is sourced from PubChem (CID 141129740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).