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

C22H25FO5P+ — CID 67853155

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

[(2R)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enoxy]-oxophosphanium (PubChem CID 67853155) has the molecular formula C22H25FO5P+ and a molecular weight of 419.41 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enoxy]-oxophosphanium.

Molecular Properties

• Compound Name: [(2R)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enoxy]-oxophosphanium
• PubChem CID: 67853155
• Molecular Formula: C22H25FO5P+
• Molecular Weight: 419.41 g/mol
• Exact Mass: 419.14
• IUPAC Name: [(2R)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enoxy]-oxophosphanium
• SMILES: Cc1cc(C)c(C=CCO[P+](=O)C[C@H](O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1
• InChI: InChI=1S/C22H24FO5P/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/h4-7,9-11,18,24H,8,12-13H2,1-3H3/p+1/t18-/m1/s1
• InChIKey: GBSSHQSTWPPYLV-GOSISDBHSA-O
• XLogP: 5.03
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.41
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enoxy]-oxophosphanium?

The IUPAC name of [(2R)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enoxy]-oxophosphanium (CID 67853155) is [(2R)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enoxy]-oxophosphanium.

What is the SMILES notation for [(2R)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enoxy]-oxophosphanium?

The canonical SMILES for [(2R)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enoxy]-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 [(2R)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enoxy]-oxophosphanium?

The InChIKey is GBSSHQSTWPPYLV-GOSISDBHSA-O. The full InChI is InChI=1S/C22H24FO5P/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/h4-7,9-11,18,24H,8,12-13H2,1-3H3/p+1/t18-/m1/s1.

What are the key properties of [(2R)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enoxy]-oxophosphanium?

[(2R)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enoxy]-oxophosphanium has a molecular weight of 419.41 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enoxy]-oxophosphanium is sourced from PubChem (CID 67853155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).