[1,2-dibromo-3-(2,3-dibromo-3-phenylpropoxy)propyl]benzene

C18H18Br4O — CID 174279741

IUPAC[1,2-dibromo-3-(2,3-dibromo-3-phenylpropoxy)propyl]benzene
SMILESBrC(COCC(Br)C(Br)c1ccccc1)C(Br)c1ccccc1
InChIInChI=1S/C18H18Br4O/c19-15(17(21)13-7-3-1-4-8-13)11-23-12-16(20)18(22)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2
InChIKeyUQZKGPIGYIVAPA-UHFFFAOYSA-N
MW569.96 g/mol
LogP6.80
Rot. Bonds8

About [1,2-dibromo-3-(2,3-dibromo-3-phenylpropoxy)propyl]benzene

[1,2-dibromo-3-(2,3-dibromo-3-phenylpropoxy)propyl]benzene (PubChem CID 174279741) has the molecular formula C18H18Br4O and a molecular weight of 569.96 g/mol. Its IUPAC name is [1,2-dibromo-3-(2,3-dibromo-3-phenylpropoxy)propyl]benzene.

Molecular Properties

Compound Name[1,2-dibromo-3-(2,3-dibromo-3-phenylpropoxy)propyl]benzene
PubChem CID174279741
Molecular FormulaC18H18Br4O
Molecular Weight569.96 g/mol
Exact Mass565.81
IUPAC Name[1,2-dibromo-3-(2,3-dibromo-3-phenylpropoxy)propyl]benzene
SMILESBrC(COCC(Br)C(Br)c1ccccc1)C(Br)c1ccccc1
InChIInChI=1S/C18H18Br4O/c19-15(17(21)13-7-3-1-4-8-13)11-23-12-16(20)18(22)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2
InChIKeyUQZKGPIGYIVAPA-UHFFFAOYSA-N
XLogP6.80
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 ≤ 56.80
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

(2R,3S)-2,3-dibromo-3-phenylpropan-1-ol
CID 11300855
[(1R,2R)-1,2-dibromo-2-phenylethyl]benzene
CID 3010073
[(1S,2S)-1,2-dibromo-2-phenylethyl]benzene
CID 10969851
(1-bromo-2,2-diethoxyethyl)benzene
CID 14140193
[(1R)-1-bromo-2,2-dimethoxyethyl]benzene
CID 129364228
3-(3-hydroxy-2-phenylpropoxy)-2-phenylpropan-1-ol
CID 56973826
[(1S,2R)-1-bromo-2-chloro-2-phenylethyl]benzene
CID 101135261
(2R,3S)-2-amino-3-bromo-3-phenylpropan-1-ol
CID 10988050
1-bromo-1-phenylpropan-2-amine
CID 12709385
(2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol
CID 101083353
[(2S)-2-bromo-2-phenylethyl] formate
CID 134934499
methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate
CID 6994239

Frequently Asked Questions

What is the IUPAC name of [1,2-dibromo-3-(2,3-dibromo-3-phenylpropoxy)propyl]benzene?
The IUPAC name of [1,2-dibromo-3-(2,3-dibromo-3-phenylpropoxy)propyl]benzene (CID 174279741) is [1,2-dibromo-3-(2,3-dibromo-3-phenylpropoxy)propyl]benzene.
What is the SMILES notation for [1,2-dibromo-3-(2,3-dibromo-3-phenylpropoxy)propyl]benzene?
The canonical SMILES for [1,2-dibromo-3-(2,3-dibromo-3-phenylpropoxy)propyl]benzene is BrC(COCC(Br)C(Br)c1ccccc1)C(Br)c1ccccc1.
What is the InChIKey of [1,2-dibromo-3-(2,3-dibromo-3-phenylpropoxy)propyl]benzene?
The InChIKey is UQZKGPIGYIVAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br4O/c19-15(17(21)13-7-3-1-4-8-13)11-23-12-16(20)18(22)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2.
What are the key properties of [1,2-dibromo-3-(2,3-dibromo-3-phenylpropoxy)propyl]benzene?
[1,2-dibromo-3-(2,3-dibromo-3-phenylpropoxy)propyl]benzene has a molecular weight of 569.96 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-dibromo-3-(2,3-dibromo-3-phenylpropoxy)propyl]benzene is sourced from PubChem (CID 174279741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).