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

C23H26NO6P — CID 46205453

IUPAC[2-amino-2-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)phenyl]butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1)COP(=O)(O)O
InChIInChI=1S/C23H26NO6P/c24-23(16-25,17-29-31(26,27)28)15-14-18-6-8-19(9-7-18)20-10-12-22(13-11-20)30-21-4-2-1-3-5-21/h1-13,25H,14-17,24H2,(H2,26,27,28)
InChIKeyNRSOKUKPKITAQK-UHFFFAOYSA-N
MW443.44 g/mol
LogP3.88
Rot. Bonds10

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

[2-amino-2-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)phenyl]butyl] dihydrogen phosphate (PubChem CID 46205453) has the molecular formula C23H26NO6P and a molecular weight of 443.44 g/mol. Its IUPAC name is [2-amino-2-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)phenyl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)phenyl]butyl] dihydrogen phosphate
PubChem CID46205453
Molecular FormulaC23H26NO6P
Molecular Weight443.44 g/mol
Exact Mass443.15
IUPAC Name[2-amino-2-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)phenyl]butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1)COP(=O)(O)O
InChIInChI=1S/C23H26NO6P/c24-23(16-25,17-29-31(26,27)28)15-14-18-6-8-19(9-7-18)20-10-12-22(13-11-20)30-21-4-2-1-3-5-21/h1-13,25H,14-17,24H2,(H2,26,27,28)
InChIKeyNRSOKUKPKITAQK-UHFFFAOYSA-N
XLogP3.88
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.88
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-2-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)phenyl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)phenyl]butyl] dihydrogen phosphate (CID 46205453) is [2-amino-2-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)phenyl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)phenyl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)phenyl]butyl] dihydrogen phosphate is NC(CO)(CCc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1)COP(=O)(O)O.
What is the InChIKey of [2-amino-2-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)phenyl]butyl] dihydrogen phosphate?
The InChIKey is NRSOKUKPKITAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26NO6P/c24-23(16-25,17-29-31(26,27)28)15-14-18-6-8-19(9-7-18)20-10-12-22(13-11-20)30-21-4-2-1-3-5-21/h1-13,25H,14-17,24H2,(H2,26,27,28).
What are the key properties of [2-amino-2-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)phenyl]butyl] dihydrogen phosphate?
[2-amino-2-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)phenyl]butyl] dihydrogen phosphate has a molecular weight of 443.44 g/mol, XLogP of 3.88, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)phenyl]butyl] dihydrogen phosphate is sourced from PubChem (CID 46205453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).