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

C20H22ClN2O6P — CID 118716142

IUPAC[2-amino-4-[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(-c2coc(-c3ccc(Cl)cc3)n2)cc1)COP(=O)(O)O
InChIInChI=1S/C20H22ClN2O6P/c21-17-7-5-16(6-8-17)19-23-18(11-28-19)15-3-1-14(2-4-15)9-10-20(22,12-24)13-29-30(25,26)27/h1-8,11,24H,9-10,12-13,22H2,(H2,25,26,27)
InChIKeyONZDQUQGLVVPEN-UHFFFAOYSA-N
MW452.83 g/mol
LogP3.39
Rot. Bonds9

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

[2-amino-4-[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 118716142) has the molecular formula C20H22ClN2O6P and a molecular weight of 452.83 g/mol. Its IUPAC name is [2-amino-4-[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID118716142
Molecular FormulaC20H22ClN2O6P
Molecular Weight452.83 g/mol
Exact Mass452.09
IUPAC Name[2-amino-4-[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(-c2coc(-c3ccc(Cl)cc3)n2)cc1)COP(=O)(O)O
InChIInChI=1S/C20H22ClN2O6P/c21-17-7-5-16(6-8-17)19-23-18(11-28-19)15-3-1-14(2-4-15)9-10-20(22,12-24)13-29-30(25,26)27/h1-8,11,24H,9-10,12-13,22H2,(H2,25,26,27)
InChIKeyONZDQUQGLVVPEN-UHFFFAOYSA-N
XLogP3.39
TPSA139.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.83
LogP ≤ 53.39
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)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 118716142) is [2-amino-4-[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is NC(CO)(CCc1ccc(-c2coc(-c3ccc(Cl)cc3)n2)cc1)COP(=O)(O)O.
What is the InChIKey of [2-amino-4-[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is ONZDQUQGLVVPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN2O6P/c21-17-7-5-16(6-8-17)19-23-18(11-28-19)15-3-1-14(2-4-15)9-10-20(22,12-24)13-29-30(25,26)27/h1-8,11,24H,9-10,12-13,22H2,(H2,25,26,27).
What are the key properties of [2-amino-4-[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[2-amino-4-[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 452.83 g/mol, XLogP of 3.39, 9 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)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 118716142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).