[2-amino-4-[4-[2-[(4-chlorophenyl)methyl]-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

C21H24ClN2O6P — CID 118716154

IUPAC[2-amino-4-[4-[2-[(4-chlorophenyl)methyl]-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(-c2coc(Cc3ccc(Cl)cc3)n2)cc1)COP(=O)(O)O
InChIInChI=1S/C21H24ClN2O6P/c22-18-7-3-16(4-8-18)11-20-24-19(12-29-20)17-5-1-15(2-6-17)9-10-21(23,13-25)14-30-31(26,27)28/h1-8,12,25H,9-11,13-14,23H2,(H2,26,27,28)
InChIKeyYUAGZXYQWHROPU-UHFFFAOYSA-N
MW466.86 g/mol
LogP3.32
Rot. Bonds10

About [2-amino-4-[4-[2-[(4-chlorophenyl)methyl]-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

[2-amino-4-[4-[2-[(4-chlorophenyl)methyl]-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 118716154) has the molecular formula C21H24ClN2O6P and a molecular weight of 466.86 g/mol. Its IUPAC name is [2-amino-4-[4-[2-[(4-chlorophenyl)methyl]-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[4-[2-[(4-chlorophenyl)methyl]-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID118716154
Molecular FormulaC21H24ClN2O6P
Molecular Weight466.86 g/mol
Exact Mass466.11
IUPAC Name[2-amino-4-[4-[2-[(4-chlorophenyl)methyl]-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(-c2coc(Cc3ccc(Cl)cc3)n2)cc1)COP(=O)(O)O
InChIInChI=1S/C21H24ClN2O6P/c22-18-7-3-16(4-8-18)11-20-24-19(12-29-20)17-5-1-15(2-6-17)9-10-21(23,13-25)14-30-31(26,27)28/h1-8,12,25H,9-11,13-14,23H2,(H2,26,27,28)
InChIKeyYUAGZXYQWHROPU-UHFFFAOYSA-N
XLogP3.32
TPSA139.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.86
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[4-[2-[(4-chlorophenyl)methyl]-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[4-[2-[(4-chlorophenyl)methyl]-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 118716154) is [2-amino-4-[4-[2-[(4-chlorophenyl)methyl]-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[4-[2-[(4-chlorophenyl)methyl]-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[4-[2-[(4-chlorophenyl)methyl]-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is NC(CO)(CCc1ccc(-c2coc(Cc3ccc(Cl)cc3)n2)cc1)COP(=O)(O)O.
What is the InChIKey of [2-amino-4-[4-[2-[(4-chlorophenyl)methyl]-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is YUAGZXYQWHROPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN2O6P/c22-18-7-3-16(4-8-18)11-20-24-19(12-29-20)17-5-1-15(2-6-17)9-10-21(23,13-25)14-30-31(26,27)28/h1-8,12,25H,9-11,13-14,23H2,(H2,26,27,28).
What are the key properties of [2-amino-4-[4-[2-[(4-chlorophenyl)methyl]-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[2-amino-4-[4-[2-[(4-chlorophenyl)methyl]-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 466.86 g/mol, XLogP of 3.32, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[4-[2-[(4-chlorophenyl)methyl]-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 118716154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).