4-[(1R,2R)-2-bromo-1,2-diphenylethoxy]butyl diphenyl phosphate

C30H30BrO5P — CID 132526467

IUPAC4-[(1R,2R)-2-bromo-1,2-diphenylethoxy]butyl diphenyl phosphate
SMILESO=P(OCCCCO[C@H](c1ccccc1)[C@H](Br)c1ccccc1)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C30H30BrO5P/c31-29(25-15-5-1-6-16-25)30(26-17-7-2-8-18-26)33-23-13-14-24-34-37(32,35-27-19-9-3-10-20-27)36-28-21-11-4-12-22-28/h1-12,15-22,29-30H,13-14,23-24H2/t29-,30-/m1/s1
InChIKeyNRNUURMSGYCXBG-LOYHVIPDSA-N
MW581.44 g/mol
LogP8.94
Rot. Bonds14

About 4-[(1R,2R)-2-bromo-1,2-diphenylethoxy]butyl diphenyl phosphate

4-[(1R,2R)-2-bromo-1,2-diphenylethoxy]butyl diphenyl phosphate (PubChem CID 132526467) has the molecular formula C30H30BrO5P and a molecular weight of 581.44 g/mol. Its IUPAC name is 4-[(1R,2R)-2-bromo-1,2-diphenylethoxy]butyl diphenyl phosphate.

Molecular Properties

Compound Name4-[(1R,2R)-2-bromo-1,2-diphenylethoxy]butyl diphenyl phosphate
PubChem CID132526467
Molecular FormulaC30H30BrO5P
Molecular Weight581.44 g/mol
Exact Mass580.10
IUPAC Name4-[(1R,2R)-2-bromo-1,2-diphenylethoxy]butyl diphenyl phosphate
SMILESO=P(OCCCCO[C@H](c1ccccc1)[C@H](Br)c1ccccc1)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C30H30BrO5P/c31-29(25-15-5-1-6-16-25)30(26-17-7-2-8-18-26)33-23-13-14-24-34-37(32,35-27-19-9-3-10-20-27)36-28-21-11-4-12-22-28/h1-12,15-22,29-30H,13-14,23-24H2/t29-,30-/m1/s1
InChIKeyNRNUURMSGYCXBG-LOYHVIPDSA-N
XLogP8.94
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.44
LogP ≤ 58.94
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
heptyl pentyl phenyl phosphate
CID 21454681
3-[3-[hydroxy(phenoxy)phosphoryl]oxypropoxy]propyl diphenyl phosphate
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4-diphenoxyphosphoryloxybutyl prop-2-enoate
CID 164524984
4-[(1R,2R)-2-bromocyclopentyl]oxybutyl diphenyl phosphate
CID 132526475
4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate
CID 101208823
2-(dimethylamino)ethyl diphenyl phosphate
CID 169439172
8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate
CID 118862448
(4-methylphenyl) 2-nonoxyethyl phenyl phosphate
CID 69156969
octadecyl phenyl phosphono phosphate
CID 174802974
benzhydryl diphenyl phosphate
CID 13353620
(2-butylphenyl) octyl phenyl phosphate
CID 70581057

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-bromo-1,2-diphenylethoxy]butyl diphenyl phosphate?
The IUPAC name of 4-[(1R,2R)-2-bromo-1,2-diphenylethoxy]butyl diphenyl phosphate (CID 132526467) is 4-[(1R,2R)-2-bromo-1,2-diphenylethoxy]butyl diphenyl phosphate.
What is the SMILES notation for 4-[(1R,2R)-2-bromo-1,2-diphenylethoxy]butyl diphenyl phosphate?
The canonical SMILES for 4-[(1R,2R)-2-bromo-1,2-diphenylethoxy]butyl diphenyl phosphate is O=P(OCCCCO[C@H](c1ccccc1)[C@H](Br)c1ccccc1)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 4-[(1R,2R)-2-bromo-1,2-diphenylethoxy]butyl diphenyl phosphate?
The InChIKey is NRNUURMSGYCXBG-LOYHVIPDSA-N. The full InChI is InChI=1S/C30H30BrO5P/c31-29(25-15-5-1-6-16-25)30(26-17-7-2-8-18-26)33-23-13-14-24-34-37(32,35-27-19-9-3-10-20-27)36-28-21-11-4-12-22-28/h1-12,15-22,29-30H,13-14,23-24H2/t29-,30-/m1/s1.
What are the key properties of 4-[(1R,2R)-2-bromo-1,2-diphenylethoxy]butyl diphenyl phosphate?
4-[(1R,2R)-2-bromo-1,2-diphenylethoxy]butyl diphenyl phosphate has a molecular weight of 581.44 g/mol, XLogP of 8.94, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-bromo-1,2-diphenylethoxy]butyl diphenyl phosphate is sourced from PubChem (CID 132526467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).