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

C23H36NO6P — CID 69288193

IUPAC[4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate
SMILESCC(=O)c1ccc(CCC2(COP(=O)(OC(C)(C)C)OC(C)(C)C)COC(C)=N2)cc1
InChIInChI=1S/C23H36NO6P/c1-17(25)20-11-9-19(10-12-20)13-14-23(15-27-18(2)24-23)16-28-31(26,29-21(3,4)5)30-22(6,7)8/h9-12H,13-16H2,1-8H3
InChIKeyBZLBIJDBLXBEPL-UHFFFAOYSA-N
MW453.52 g/mol
LogP5.76
Rot. Bonds9

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

[4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate (PubChem CID 69288193) has the molecular formula C23H36NO6P and a molecular weight of 453.52 g/mol. Its IUPAC name is [4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate.

Molecular Properties

Compound Name[4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate
PubChem CID69288193
Molecular FormulaC23H36NO6P
Molecular Weight453.52 g/mol
Exact Mass453.23
IUPAC Name[4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate
SMILESCC(=O)c1ccc(CCC2(COP(=O)(OC(C)(C)C)OC(C)(C)C)COC(C)=N2)cc1
InChIInChI=1S/C23H36NO6P/c1-17(25)20-11-9-19(10-12-20)13-14-23(15-27-18(2)24-23)16-28-31(26,29-21(3,4)5)30-22(6,7)8/h9-12H,13-16H2,1-8H3
InChIKeyBZLBIJDBLXBEPL-UHFFFAOYSA-N
XLogP5.76
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate?
The IUPAC name of [4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate (CID 69288193) is [4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate.
What is the SMILES notation for [4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate?
The canonical SMILES for [4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate is CC(=O)c1ccc(CCC2(COP(=O)(OC(C)(C)C)OC(C)(C)C)COC(C)=N2)cc1.
What is the InChIKey of [4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate?
The InChIKey is BZLBIJDBLXBEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36NO6P/c1-17(25)20-11-9-19(10-12-20)13-14-23(15-27-18(2)24-23)16-28-31(26,29-21(3,4)5)30-22(6,7)8/h9-12H,13-16H2,1-8H3.
What are the key properties of [4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate?
[4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate has a molecular weight of 453.52 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 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 ditert-butyl phosphate is sourced from PubChem (CID 69288193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).