[2-amino-4-[4-(2-fluoro-4-phenylmethoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

C24H27FNO6P — CID 46205775

IUPAC[2-amino-4-[4-(2-fluoro-4-phenylmethoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(-c2ccc(OCc3ccccc3)cc2F)cc1)COP(=O)(O)O
InChIInChI=1S/C24H27FNO6P/c25-23-14-21(31-15-19-4-2-1-3-5-19)10-11-22(23)20-8-6-18(7-9-20)12-13-24(26,16-27)17-32-33(28,29)30/h1-11,14,27H,12-13,15-17,26H2,(H2,28,29,30)
InChIKeyUISRQTRAIGWARZ-UHFFFAOYSA-N
MW475.45 g/mol
LogP3.80
Rot. Bonds11

About [2-amino-4-[4-(2-fluoro-4-phenylmethoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

[2-amino-4-[4-(2-fluoro-4-phenylmethoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 46205775) has the molecular formula C24H27FNO6P and a molecular weight of 475.45 g/mol. Its IUPAC name is [2-amino-4-[4-(2-fluoro-4-phenylmethoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[4-(2-fluoro-4-phenylmethoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID46205775
Molecular FormulaC24H27FNO6P
Molecular Weight475.45 g/mol
Exact Mass475.16
IUPAC Name[2-amino-4-[4-(2-fluoro-4-phenylmethoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(-c2ccc(OCc3ccccc3)cc2F)cc1)COP(=O)(O)O
InChIInChI=1S/C24H27FNO6P/c25-23-14-21(31-15-19-4-2-1-3-5-19)10-11-22(23)20-8-6-18(7-9-20)12-13-24(26,16-27)17-32-33(28,29)30/h1-11,14,27H,12-13,15-17,26H2,(H2,28,29,30)
InChIKeyUISRQTRAIGWARZ-UHFFFAOYSA-N
XLogP3.80
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-fluoro-4-phenylmethoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[4-(2-fluoro-4-phenylmethoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 46205775) is [2-amino-4-[4-(2-fluoro-4-phenylmethoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[4-(2-fluoro-4-phenylmethoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[4-(2-fluoro-4-phenylmethoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is NC(CO)(CCc1ccc(-c2ccc(OCc3ccccc3)cc2F)cc1)COP(=O)(O)O.
What is the InChIKey of [2-amino-4-[4-(2-fluoro-4-phenylmethoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is UISRQTRAIGWARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FNO6P/c25-23-14-21(31-15-19-4-2-1-3-5-19)10-11-22(23)20-8-6-18(7-9-20)12-13-24(26,16-27)17-32-33(28,29)30/h1-11,14,27H,12-13,15-17,26H2,(H2,28,29,30).
What are the key properties of [2-amino-4-[4-(2-fluoro-4-phenylmethoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[2-amino-4-[4-(2-fluoro-4-phenylmethoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 475.45 g/mol, XLogP of 3.80, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[4-(2-fluoro-4-phenylmethoxyphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 46205775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).