[(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium

C22H24FNO5P+ — CID 67735676

IUPAC[(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium
SMILESCc1cc(-c2ccc(F)cc2)c(C#CCO[P+](=O)C[C@@H](O)CC(=O)O)c(C(C)C)n1
InChIInChI=1S/C22H23FNO5P/c1-14(2)22-19(5-4-10-29-30(28)13-18(25)12-21(26)27)20(11-15(3)24-22)16-6-8-17(23)9-7-16/h6-9,11,14,18,25H,10,12-13H2,1-3H3/p+1/t18-/m0/s1
InChIKeyNXSGANRFURKDRF-SFHVURJKSA-O
MW432.41 g/mol
LogP4.27
Rot. Bonds8

About [(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium

[(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium (PubChem CID 67735676) has the molecular formula C22H24FNO5P+ and a molecular weight of 432.41 g/mol. Its IUPAC name is [(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium.

Molecular Properties

Compound Name[(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium
PubChem CID67735676
Molecular FormulaC22H24FNO5P+
Molecular Weight432.41 g/mol
Exact Mass432.14
IUPAC Name[(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium
SMILESCc1cc(-c2ccc(F)cc2)c(C#CCO[P+](=O)C[C@@H](O)CC(=O)O)c(C(C)C)n1
InChIInChI=1S/C22H23FNO5P/c1-14(2)22-19(5-4-10-29-30(28)13-18(25)12-21(26)27)20(11-15(3)24-22)16-6-8-17(23)9-7-16/h6-9,11,14,18,25H,10,12-13H2,1-3H3/p+1/t18-/m0/s1
InChIKeyNXSGANRFURKDRF-SFHVURJKSA-O
XLogP4.27
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 54.27
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)-5,6-diphenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium
CID 67735797
(3-carboxy-2-hydroxypropyl)-[3-[2-cyclopropyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium
CID 21471532
[(2S)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium
CID 67853144
(3-carboxy-2-hydroxypropyl)-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium
CID 19892471
[4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynoxy]-2-hydroxy-4-oxobutyl]-hydroxy-oxophosphanium
CID 67714818
(3-carboxy-2-hydroxypropyl)-[3-[4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrazol-3-yl]prop-2-ynoxy]-oxophosphanium
CID 22988341
(3S)-4-[2-[6-(2-benzylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
CID 15099603
2-[tert-butyl(diphenyl)silyl]oxybutyl-[3-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium
CID 57196973
(3-carboxy-2-hydroxypropyl)-[3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium
CID 67735810
[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]prop-2-ynoxy]-oxophosphanium
CID 19106422
[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]prop-2-ynoxy]-oxophosphanium
CID 67853115
(3R,5S)-7-[2,4-bis(4-fluorophenyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-ynoic acid
CID 22842455

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium?
The IUPAC name of [(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium (CID 67735676) is [(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium.
What is the SMILES notation for [(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium?
The canonical SMILES for [(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium is Cc1cc(-c2ccc(F)cc2)c(C#CCO[P+](=O)C[C@@H](O)CC(=O)O)c(C(C)C)n1.
What is the InChIKey of [(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium?
The InChIKey is NXSGANRFURKDRF-SFHVURJKSA-O. The full InChI is InChI=1S/C22H23FNO5P/c1-14(2)22-19(5-4-10-29-30(28)13-18(25)12-21(26)27)20(11-15(3)24-22)16-6-8-17(23)9-7-16/h6-9,11,14,18,25H,10,12-13H2,1-3H3/p+1/t18-/m0/s1.
What are the key properties of [(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium?
[(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium has a molecular weight of 432.41 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium is sourced from PubChem (CID 67735676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).