[2-amino-4-[4-(4-butoxy-3-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

C21H29FNO6P — CID 11647892

IUPAC[2-amino-4-[4-(4-butoxy-3-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESCCCCOc1ccc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1F
InChIInChI=1S/C21H29FNO6P/c1-2-3-12-28-20-9-8-18(13-19(20)22)17-6-4-16(5-7-17)10-11-21(23,14-24)15-29-30(25,26)27/h4-9,13,24H,2-3,10-12,14-15,23H2,1H3,(H2,25,26,27)
InChIKeyULMHODUJXJVNJF-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.40
Rot. Bonds12

About [2-amino-4-[4-(4-butoxy-3-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

[2-amino-4-[4-(4-butoxy-3-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 11647892) has the molecular formula C21H29FNO6P and a molecular weight of 441.44 g/mol. Its IUPAC name is [2-amino-4-[4-(4-butoxy-3-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[4-(4-butoxy-3-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID11647892
Molecular FormulaC21H29FNO6P
Molecular Weight441.44 g/mol
Exact Mass441.17
IUPAC Name[2-amino-4-[4-(4-butoxy-3-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESCCCCOc1ccc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1F
InChIInChI=1S/C21H29FNO6P/c1-2-3-12-28-20-9-8-18(13-19(20)22)17-6-4-16(5-7-17)10-11-21(23,14-24)15-29-30(25,26)27/h4-9,13,24H,2-3,10-12,14-15,23H2,1H3,(H2,25,26,27)
InChIKeyULMHODUJXJVNJF-UHFFFAOYSA-N
XLogP3.40
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[4-(4-butoxy-3-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[4-(4-butoxy-3-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 11647892) is [2-amino-4-[4-(4-butoxy-3-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[4-(4-butoxy-3-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[4-(4-butoxy-3-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is CCCCOc1ccc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1F.
What is the InChIKey of [2-amino-4-[4-(4-butoxy-3-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is ULMHODUJXJVNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FNO6P/c1-2-3-12-28-20-9-8-18(13-19(20)22)17-6-4-16(5-7-17)10-11-21(23,14-24)15-29-30(25,26)27/h4-9,13,24H,2-3,10-12,14-15,23H2,1H3,(H2,25,26,27).
What are the key properties of [2-amino-4-[4-(4-butoxy-3-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[2-amino-4-[4-(4-butoxy-3-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 441.44 g/mol, XLogP of 3.40, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[4-(4-butoxy-3-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 11647892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).