[(2S)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium

C22H23FO5P+ — CID 67853144

IUPAC[(2S)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium
SMILESCc1cc(C)c(C#CCO[P+](=O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C22H22FO5P/c1-14-9-15(2)19(20(10-14)17-6-7-21(23)16(3)11-17)5-4-8-28-29(27)13-18(24)12-22(25)26/h6-7,9-11,18,24H,8,12-13H2,1-3H3/p+1/t18-/m0/s1
InChIKeyHQOGGWZTLNYYKD-SFHVURJKSA-O
MW417.39 g/mol
LogP4.36
Rot. Bonds7

About [(2S)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium

[(2S)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium (PubChem CID 67853144) has the molecular formula C22H23FO5P+ and a molecular weight of 417.39 g/mol. Its IUPAC name is [(2S)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium.

Molecular Properties

Compound Name[(2S)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium
PubChem CID67853144
Molecular FormulaC22H23FO5P+
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name[(2S)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium
SMILESCc1cc(C)c(C#CCO[P+](=O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C22H22FO5P/c1-14-9-15(2)19(20(10-14)17-6-7-21(23)16(3)11-17)5-4-8-28-29(27)13-18(24)12-22(25)26/h6-7,9-11,18,24H,8,12-13H2,1-3H3/p+1/t18-/m0/s1
InChIKeyHQOGGWZTLNYYKD-SFHVURJKSA-O
XLogP4.36
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium?
The IUPAC name of [(2S)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium (CID 67853144) is [(2S)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium.
What is the SMILES notation for [(2S)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium?
The canonical SMILES for [(2S)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium is Cc1cc(C)c(C#CCO[P+](=O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1.
What is the InChIKey of [(2S)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium?
The InChIKey is HQOGGWZTLNYYKD-SFHVURJKSA-O. The full InChI is InChI=1S/C22H22FO5P/c1-14-9-15(2)19(20(10-14)17-6-7-21(23)16(3)11-17)5-4-8-28-29(27)13-18(24)12-22(25)26/h6-7,9-11,18,24H,8,12-13H2,1-3H3/p+1/t18-/m0/s1.
What are the key properties of [(2S)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium?
[(2S)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium has a molecular weight of 417.39 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium is sourced from PubChem (CID 67853144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).