bis(2,4-dibromophenyl) pentyl phosphate

C17H17Br4O4P — CID 19884322

IUPACbis(2,4-dibromophenyl) pentyl phosphate
SMILESCCCCCOP(=O)(Oc1ccc(Br)cc1Br)Oc1ccc(Br)cc1Br
InChIInChI=1S/C17H17Br4O4P/c1-2-3-4-9-23-26(22,24-16-7-5-12(18)10-14(16)20)25-17-8-6-13(19)11-15(17)21/h5-8,10-11H,2-4,9H2,1H3
InChIKeyPEEHZIXHVGWQEU-UHFFFAOYSA-N
MW635.91 g/mol
LogP8.51
Rot. Bonds9

About bis(2,4-dibromophenyl) pentyl phosphate

bis(2,4-dibromophenyl) pentyl phosphate (PubChem CID 19884322) has the molecular formula C17H17Br4O4P and a molecular weight of 635.91 g/mol. Its IUPAC name is bis(2,4-dibromophenyl) pentyl phosphate.

Molecular Properties

Compound Namebis(2,4-dibromophenyl) pentyl phosphate
PubChem CID19884322
Molecular FormulaC17H17Br4O4P
Molecular Weight635.91 g/mol
Exact Mass631.76
IUPAC Namebis(2,4-dibromophenyl) pentyl phosphate
SMILESCCCCCOP(=O)(Oc1ccc(Br)cc1Br)Oc1ccc(Br)cc1Br
InChIInChI=1S/C17H17Br4O4P/c1-2-3-4-9-23-26(22,24-16-7-5-12(18)10-14(16)20)25-17-8-6-13(19)11-15(17)21/h5-8,10-11H,2-4,9H2,1H3
InChIKeyPEEHZIXHVGWQEU-UHFFFAOYSA-N
XLogP8.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.91
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(2,4-dibromophenyl) pentyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-octoxybenzene
CID 101293529
bis(2,4-ditert-butylphenyl) octyl phosphate
CID 159721323
2-bromo-1-[butyl(nonoxy)phosphoryl]oxy-4-fluorobenzene
CID 6425620
hexyl diphenyl phosphate
CID 13389453
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
2-bromo-1-[butyl(propoxy)phosphoryl]oxy-4-fluorobenzene
CID 6425613
heptyl pentyl phenyl phosphate
CID 21454681
5-bromo-2-hexoxyaniline
CID 28994958
5-bromo-2-nonoxybenzoic acid
CID 43129492
methane;trioctyl phosphate
CID 174464331

Frequently Asked Questions

What is the IUPAC name of bis(2,4-dibromophenyl) pentyl phosphate?
The IUPAC name of bis(2,4-dibromophenyl) pentyl phosphate (CID 19884322) is bis(2,4-dibromophenyl) pentyl phosphate.
What is the SMILES notation for bis(2,4-dibromophenyl) pentyl phosphate?
The canonical SMILES for bis(2,4-dibromophenyl) pentyl phosphate is CCCCCOP(=O)(Oc1ccc(Br)cc1Br)Oc1ccc(Br)cc1Br.
What is the InChIKey of bis(2,4-dibromophenyl) pentyl phosphate?
The InChIKey is PEEHZIXHVGWQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br4O4P/c1-2-3-4-9-23-26(22,24-16-7-5-12(18)10-14(16)20)25-17-8-6-13(19)11-15(17)21/h5-8,10-11H,2-4,9H2,1H3.
What are the key properties of bis(2,4-dibromophenyl) pentyl phosphate?
bis(2,4-dibromophenyl) pentyl phosphate has a molecular weight of 635.91 g/mol, XLogP of 8.51, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dibromophenyl) pentyl phosphate is sourced from PubChem (CID 19884322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).