[4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl dihydrogen phosphate

C15H20NO6P — CID 141096179

IUPAC[4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl dihydrogen phosphate
SMILESCC(=O)c1ccc(CCC2(COP(=O)(O)O)COC(C)=N2)cc1
InChIInChI=1S/C15H20NO6P/c1-11(17)14-5-3-13(4-6-14)7-8-15(9-21-12(2)16-15)10-22-23(18,19)20/h3-6H,7-10H2,1-2H3,(H2,18,19,20)
InChIKeyGNUKKPCIIKEIGS-UHFFFAOYSA-N
MW341.30 g/mol
LogP2.12
Rot. Bonds7

About [4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl dihydrogen phosphate

[4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl dihydrogen phosphate (PubChem CID 141096179) has the molecular formula C15H20NO6P and a molecular weight of 341.30 g/mol. Its IUPAC name is [4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl dihydrogen phosphate
PubChem CID141096179
Molecular FormulaC15H20NO6P
Molecular Weight341.30 g/mol
Exact Mass341.10
IUPAC Name[4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl dihydrogen phosphate
SMILESCC(=O)c1ccc(CCC2(COP(=O)(O)O)COC(C)=N2)cc1
InChIInChI=1S/C15H20NO6P/c1-11(17)14-5-3-13(4-6-14)7-8-15(9-21-12(2)16-15)10-22-23(18,19)20/h3-6H,7-10H2,1-2H3,(H2,18,19,20)
InChIKeyGNUKKPCIIKEIGS-UHFFFAOYSA-N
XLogP2.12
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl [4-[2-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 57624625
[4-[4-[2-[4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]ethyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone
CID 66736266
ditert-butyl [4-[2-[4-[(4S)-2-fluoro-4-(4-methylbenzoyl)cyclohexa-1,5-dien-1-yl]phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 90320865
ditert-butyl [4-[2-[4-[4-(4,4-dimethylcyclohexa-1,5-diene-1-carbonyl)-2-fluorophenyl]phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 143570745
1-[4-[2-(5-Amino-2-hydroxy-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl)ethyl]phenyl]octan-1-one
CID 11617897
[(2R)-2-amino-2-methyl-4-(4-octylphenyl)-4-oxobutyl] dihydrogen phosphate
CID 58906701
1-{4-[2-(4-Hydroxymethyl-2-methyl-4,5-dihydro-oxazol-4-yl)-ethyl]-phenyl}-ethanone
CID 69288061
[4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate
CID 69288193
1-[4-[2-(5-Amino-2-hydroxy-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl)ethyl]phenyl]octan-1-one;hydrate
CID 69724630
1-[4-[2-(2-Methyl-4,5-dihydro-1,3-oxazol-4-yl)ethyl]phenyl]ethanone;phosphoric acid
CID 160381291
2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)acetyl]phenyl]ethanone
CID 7780620
2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-(4-methylphenyl)ethanone
CID 24074898

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl dihydrogen phosphate?
The IUPAC name of [4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl dihydrogen phosphate (CID 141096179) is [4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl dihydrogen phosphate?
The canonical SMILES for [4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl dihydrogen phosphate is CC(=O)c1ccc(CCC2(COP(=O)(O)O)COC(C)=N2)cc1.
What is the InChIKey of [4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl dihydrogen phosphate?
The InChIKey is GNUKKPCIIKEIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20NO6P/c1-11(17)14-5-3-13(4-6-14)7-8-15(9-21-12(2)16-15)10-22-23(18,19)20/h3-6H,7-10H2,1-2H3,(H2,18,19,20).
What are the key properties of [4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl dihydrogen phosphate?
[4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl dihydrogen phosphate has a molecular weight of 341.30 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 141096179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).