4-[(1R,2R)-2-bromocyclopentyl]oxybutyl diphenyl phosphate

C21H26BrO5P — CID 132526475

IUPAC4-[(1R,2R)-2-bromocyclopentyl]oxybutyl diphenyl phosphate
SMILESO=P(OCCCCO[C@@H]1CCC[C@H]1Br)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H26BrO5P/c22-20-14-9-15-21(20)24-16-7-8-17-25-28(23,26-18-10-3-1-4-11-18)27-19-12-5-2-6-13-19/h1-6,10-13,20-21H,7-9,14-17H2/t20-,21-/m1/s1
InChIKeyTVHSSJUCLZXFIH-NHCUHLMSSA-N
MW469.31 g/mol
LogP6.38
Rot. Bonds11

About 4-[(1R,2R)-2-bromocyclopentyl]oxybutyl diphenyl phosphate

4-[(1R,2R)-2-bromocyclopentyl]oxybutyl diphenyl phosphate (PubChem CID 132526475) has the molecular formula C21H26BrO5P and a molecular weight of 469.31 g/mol. Its IUPAC name is 4-[(1R,2R)-2-bromocyclopentyl]oxybutyl diphenyl phosphate.

Molecular Properties

Compound Name4-[(1R,2R)-2-bromocyclopentyl]oxybutyl diphenyl phosphate
PubChem CID132526475
Molecular FormulaC21H26BrO5P
Molecular Weight469.31 g/mol
Exact Mass468.07
IUPAC Name4-[(1R,2R)-2-bromocyclopentyl]oxybutyl diphenyl phosphate
SMILESO=P(OCCCCO[C@@H]1CCC[C@H]1Br)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H26BrO5P/c22-20-14-9-15-21(20)24-16-7-8-17-25-28(23,26-18-10-3-1-4-11-18)27-19-12-5-2-6-13-19/h1-6,10-13,20-21H,7-9,14-17H2/t20-,21-/m1/s1
InChIKeyTVHSSJUCLZXFIH-NHCUHLMSSA-N
XLogP6.38
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.31
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hexyl diphenyl phosphate
CID 13389453
[(1R,2S)-2-diphenoxyphosphoryloxycyclohexyl] diphenyl phosphate
CID 98141630
heptyl pentyl phenyl phosphate
CID 21454681
3-[3-[hydroxy(phenoxy)phosphoryl]oxypropoxy]propyl diphenyl phosphate
CID 175686297
4-[(1R,2R)-2-bromo-1,2-diphenylethoxy]butyl diphenyl phosphate
CID 132526467
2-(dimethylamino)ethyl diphenyl phosphate
CID 169439172
1-bromo-2-(4-methylpentoxy)cyclopentane
CID 62109918
4-diphenoxyphosphoryloxybutyl prop-2-enoate
CID 164524984
[(1R,2R)-2-hydroxycyclohexyl] diphenyl phosphate
CID 165353141
4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate
CID 101208823
8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate
CID 118862448
(4-methylphenyl) 2-nonoxyethyl phenyl phosphate
CID 69156969

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-bromocyclopentyl]oxybutyl diphenyl phosphate?
The IUPAC name of 4-[(1R,2R)-2-bromocyclopentyl]oxybutyl diphenyl phosphate (CID 132526475) is 4-[(1R,2R)-2-bromocyclopentyl]oxybutyl diphenyl phosphate.
What is the SMILES notation for 4-[(1R,2R)-2-bromocyclopentyl]oxybutyl diphenyl phosphate?
The canonical SMILES for 4-[(1R,2R)-2-bromocyclopentyl]oxybutyl diphenyl phosphate is O=P(OCCCCO[C@@H]1CCC[C@H]1Br)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 4-[(1R,2R)-2-bromocyclopentyl]oxybutyl diphenyl phosphate?
The InChIKey is TVHSSJUCLZXFIH-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H26BrO5P/c22-20-14-9-15-21(20)24-16-7-8-17-25-28(23,26-18-10-3-1-4-11-18)27-19-12-5-2-6-13-19/h1-6,10-13,20-21H,7-9,14-17H2/t20-,21-/m1/s1.
What are the key properties of 4-[(1R,2R)-2-bromocyclopentyl]oxybutyl diphenyl phosphate?
4-[(1R,2R)-2-bromocyclopentyl]oxybutyl diphenyl phosphate has a molecular weight of 469.31 g/mol, XLogP of 6.38, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-bromocyclopentyl]oxybutyl diphenyl phosphate is sourced from PubChem (CID 132526475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).