[(2R)-2-amino-2-[5-(3-fluoro-4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate

C20H31FN3O5P — CID 44591266

IUPAC[(2R)-2-amino-2-[5-(3-fluoro-4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate
SMILESCCCCCCCCOc1ccc(-c2cnc([C@@](C)(N)COP(=O)(O)O)[nH]2)cc1F
InChIInChI=1S/C20H31FN3O5P/c1-3-4-5-6-7-8-11-28-18-10-9-15(12-16(18)21)17-13-23-19(24-17)20(2,22)14-29-30(25,26)27/h9-10,12-13H,3-8,11,14,22H2,1-2H3,(H,23,24)(H2,25,26,27)/t20-/m0/s1
InChIKeyIJFAOCYEADEWAV-FQEVSTJZSA-N
MW443.46 g/mol
LogP4.24
Rot. Bonds13

About [(2R)-2-amino-2-[5-(3-fluoro-4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate

[(2R)-2-amino-2-[5-(3-fluoro-4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate (PubChem CID 44591266) has the molecular formula C20H31FN3O5P and a molecular weight of 443.46 g/mol. Its IUPAC name is [(2R)-2-amino-2-[5-(3-fluoro-4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-amino-2-[5-(3-fluoro-4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate
PubChem CID44591266
Molecular FormulaC20H31FN3O5P
Molecular Weight443.46 g/mol
Exact Mass443.20
IUPAC Name[(2R)-2-amino-2-[5-(3-fluoro-4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate
SMILESCCCCCCCCOc1ccc(-c2cnc([C@@](C)(N)COP(=O)(O)O)[nH]2)cc1F
InChIInChI=1S/C20H31FN3O5P/c1-3-4-5-6-7-8-11-28-18-10-9-15(12-16(18)21)17-13-23-19(24-17)20(2,22)14-29-30(25,26)27/h9-10,12-13H,3-8,11,14,22H2,1-2H3,(H,23,24)(H2,25,26,27)/t20-/m0/s1
InChIKeyIJFAOCYEADEWAV-FQEVSTJZSA-N
XLogP4.24
TPSA130.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.24
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 [(2R)-2-amino-2-[5-(3-fluoro-4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-2-[5-(3-fluoro-4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate (CID 44591266) is [(2R)-2-amino-2-[5-(3-fluoro-4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-2-[5-(3-fluoro-4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-2-[5-(3-fluoro-4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate is CCCCCCCCOc1ccc(-c2cnc([C@@](C)(N)COP(=O)(O)O)[nH]2)cc1F.
What is the InChIKey of [(2R)-2-amino-2-[5-(3-fluoro-4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
The InChIKey is IJFAOCYEADEWAV-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H31FN3O5P/c1-3-4-5-6-7-8-11-28-18-10-9-15(12-16(18)21)17-13-23-19(24-17)20(2,22)14-29-30(25,26)27/h9-10,12-13H,3-8,11,14,22H2,1-2H3,(H,23,24)(H2,25,26,27)/t20-/m0/s1.
What are the key properties of [(2R)-2-amino-2-[5-(3-fluoro-4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
[(2R)-2-amino-2-[5-(3-fluoro-4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate has a molecular weight of 443.46 g/mol, XLogP of 4.24, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-2-[5-(3-fluoro-4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 44591266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).