[4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynoxy]-2-hydroxy-4-oxobutyl]-hydroxy-oxophosphanium

C26H24FNO5P+ — CID 67714818

IUPAC[4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynoxy]-2-hydroxy-4-oxobutyl]-hydroxy-oxophosphanium
SMILESCC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1C#COC(=O)CC(O)C[P+](=O)O
InChIInChI=1S/C26H23FNO5P/c1-17(2)26-22(12-13-33-25(30)14-21(29)16-34(31)32)23(18-8-10-20(27)11-9-18)15-24(28-26)19-6-4-3-5-7-19/h3-11,15,17,21,29H,14,16H2,1-2H3/p+1
InChIKeyNYRFDRHTRVHOKM-UHFFFAOYSA-O
MW480.45 g/mol
LogP5.02
Rot. Bonds7

About [4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynoxy]-2-hydroxy-4-oxobutyl]-hydroxy-oxophosphanium

[4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynoxy]-2-hydroxy-4-oxobutyl]-hydroxy-oxophosphanium (PubChem CID 67714818) has the molecular formula C26H24FNO5P+ and a molecular weight of 480.45 g/mol. Its IUPAC name is [4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynoxy]-2-hydroxy-4-oxobutyl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynoxy]-2-hydroxy-4-oxobutyl]-hydroxy-oxophosphanium
PubChem CID67714818
Molecular FormulaC26H24FNO5P+
Molecular Weight480.45 g/mol
Exact Mass480.14
IUPAC Name[4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynoxy]-2-hydroxy-4-oxobutyl]-hydroxy-oxophosphanium
SMILESCC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1C#COC(=O)CC(O)C[P+](=O)O
InChIInChI=1S/C26H23FNO5P/c1-17(2)26-22(12-13-33-25(30)14-21(29)16-34(31)32)23(18-8-10-20(27)11-9-18)15-24(28-26)19-6-4-3-5-7-19/h3-11,15,17,21,29H,14,16H2,1-2H3/p+1
InChIKeyNYRFDRHTRVHOKM-UHFFFAOYSA-O
XLogP5.02
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.45
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium
CID 67735676
(3S)-4-[2-[6-(2-benzylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
CID 15099603
(3-carboxy-2-hydroxypropyl)-[3-[2-cyclopropyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium
CID 21471532
4-[2-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
CID 21471328
[(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-5,6-diphenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium
CID 67735797
[1-[6-benzhydryl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3-carboxy-4-hydroxypent-1-yn-3-yl]-hydroxy-oxophosphanium
CID 67714580
3-ethenyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-ylpyridine
CID 19867626
(3S)-4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
CID 67735760
[3-carboxy-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium
CID 67714924
4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-6-phenyl-2-propan-2-ylpyridine
CID 142622578
[4-[2-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethoxy]-2-hydroxy-4-oxobutyl]-methoxy-oxophosphanium
CID 67714653
(3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 57112188

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynoxy]-2-hydroxy-4-oxobutyl]-hydroxy-oxophosphanium?
The IUPAC name of [4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynoxy]-2-hydroxy-4-oxobutyl]-hydroxy-oxophosphanium (CID 67714818) is [4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynoxy]-2-hydroxy-4-oxobutyl]-hydroxy-oxophosphanium.
What is the SMILES notation for [4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynoxy]-2-hydroxy-4-oxobutyl]-hydroxy-oxophosphanium?
The canonical SMILES for [4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynoxy]-2-hydroxy-4-oxobutyl]-hydroxy-oxophosphanium is CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1C#COC(=O)CC(O)C[P+](=O)O.
What is the InChIKey of [4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynoxy]-2-hydroxy-4-oxobutyl]-hydroxy-oxophosphanium?
The InChIKey is NYRFDRHTRVHOKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23FNO5P/c1-17(2)26-22(12-13-33-25(30)14-21(29)16-34(31)32)23(18-8-10-20(27)11-9-18)15-24(28-26)19-6-4-3-5-7-19/h3-11,15,17,21,29H,14,16H2,1-2H3/p+1.
What are the key properties of [4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynoxy]-2-hydroxy-4-oxobutyl]-hydroxy-oxophosphanium?
[4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynoxy]-2-hydroxy-4-oxobutyl]-hydroxy-oxophosphanium has a molecular weight of 480.45 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynoxy]-2-hydroxy-4-oxobutyl]-hydroxy-oxophosphanium is sourced from PubChem (CID 67714818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).