2-bromoethyl [2-hydroxy-3-(4-tetradecoxyphenyl)propyl] hydrogen phosphate

C25H44BrO6P — CID 54505954

IUPAC2-bromoethyl [2-hydroxy-3-(4-tetradecoxyphenyl)propyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCOc1ccc(CC(O)COP(=O)(O)OCCBr)cc1
InChIInChI=1S/C25H44BrO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-30-25-16-14-23(15-17-25)21-24(27)22-32-33(28,29)31-20-18-26/h14-17,24,27H,2-13,18-22H2,1H3,(H,28,29)
InChIKeyYFRZQJQYYGXYBG-UHFFFAOYSA-N
MW551.50 g/mol
LogP7.20
Rot. Bonds22

About 2-bromoethyl [2-hydroxy-3-(4-tetradecoxyphenyl)propyl] hydrogen phosphate

2-bromoethyl [2-hydroxy-3-(4-tetradecoxyphenyl)propyl] hydrogen phosphate (PubChem CID 54505954) has the molecular formula C25H44BrO6P and a molecular weight of 551.50 g/mol. Its IUPAC name is 2-bromoethyl [2-hydroxy-3-(4-tetradecoxyphenyl)propyl] hydrogen phosphate.

Molecular Properties

Compound Name2-bromoethyl [2-hydroxy-3-(4-tetradecoxyphenyl)propyl] hydrogen phosphate
PubChem CID54505954
Molecular FormulaC25H44BrO6P
Molecular Weight551.50 g/mol
Exact Mass550.21
IUPAC Name2-bromoethyl [2-hydroxy-3-(4-tetradecoxyphenyl)propyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCOc1ccc(CC(O)COP(=O)(O)OCCBr)cc1
InChIInChI=1S/C25H44BrO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-30-25-16-14-23(15-17-25)21-24(27)22-32-33(28,29)31-20-18-26/h14-17,24,27H,2-13,18-22H2,1H3,(H,28,29)
InChIKeyYFRZQJQYYGXYBG-UHFFFAOYSA-N
XLogP7.20
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.50
LogP ≤ 57.20
H-Bond Donors ≤ 52
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

2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 142741366
1-decoxy-4-(2-methylpropyl)benzene
CID 58996843
1-aminopropan-2-yl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] hydrogen phosphate
CID 57287248
(3R)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid
CID 125466201
(3S)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid
CID 125466202
3-bromopropyl octyl hydrogen phosphate
CID 170336027
butyl heptyl hydrogen phosphate
CID 86151412
[(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate
CID 125496986
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
2-[2-[4-[(Z)-hexadec-9-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 142741392
4-[4-(4-decoxyphenyl)phenyl]butan-2-ol
CID 18927874
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl [2-hydroxy-3-(4-tetradecoxyphenyl)propyl] hydrogen phosphate?
The IUPAC name of 2-bromoethyl [2-hydroxy-3-(4-tetradecoxyphenyl)propyl] hydrogen phosphate (CID 54505954) is 2-bromoethyl [2-hydroxy-3-(4-tetradecoxyphenyl)propyl] hydrogen phosphate.
What is the SMILES notation for 2-bromoethyl [2-hydroxy-3-(4-tetradecoxyphenyl)propyl] hydrogen phosphate?
The canonical SMILES for 2-bromoethyl [2-hydroxy-3-(4-tetradecoxyphenyl)propyl] hydrogen phosphate is CCCCCCCCCCCCCCOc1ccc(CC(O)COP(=O)(O)OCCBr)cc1.
What is the InChIKey of 2-bromoethyl [2-hydroxy-3-(4-tetradecoxyphenyl)propyl] hydrogen phosphate?
The InChIKey is YFRZQJQYYGXYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44BrO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-30-25-16-14-23(15-17-25)21-24(27)22-32-33(28,29)31-20-18-26/h14-17,24,27H,2-13,18-22H2,1H3,(H,28,29).
What are the key properties of 2-bromoethyl [2-hydroxy-3-(4-tetradecoxyphenyl)propyl] hydrogen phosphate?
2-bromoethyl [2-hydroxy-3-(4-tetradecoxyphenyl)propyl] hydrogen phosphate has a molecular weight of 551.50 g/mol, XLogP of 7.20, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl [2-hydroxy-3-(4-tetradecoxyphenyl)propyl] hydrogen phosphate is sourced from PubChem (CID 54505954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).