(4-fluorophenyl)-[phenyl(2-phenylethynyl)phosphoryl]methanol

C21H16FO2P — CID 4262133

IUPAC(4-fluorophenyl)-[phenyl(2-phenylethynyl)phosphoryl]methanol
SMILESO=P(C#Cc1ccccc1)(c1ccccc1)C(O)c1ccc(F)cc1
InChIInChI=1S/C21H16FO2P/c22-19-13-11-18(12-14-19)21(23)25(24,20-9-5-2-6-10-20)16-15-17-7-3-1-4-8-17/h1-14,21,23H
InChIKeyPHBIAKQEYPXNIN-UHFFFAOYSA-N
MW350.33 g/mol
LogP4.51
Rot. Bonds3

About (4-fluorophenyl)-[phenyl(2-phenylethynyl)phosphoryl]methanol

(4-fluorophenyl)-[phenyl(2-phenylethynyl)phosphoryl]methanol (PubChem CID 4262133) has the molecular formula C21H16FO2P and a molecular weight of 350.33 g/mol. Its IUPAC name is (4-fluorophenyl)-[phenyl(2-phenylethynyl)phosphoryl]methanol.

Molecular Properties

Compound Name(4-fluorophenyl)-[phenyl(2-phenylethynyl)phosphoryl]methanol
PubChem CID4262133
Molecular FormulaC21H16FO2P
Molecular Weight350.33 g/mol
Exact Mass350.09
IUPAC Name(4-fluorophenyl)-[phenyl(2-phenylethynyl)phosphoryl]methanol
SMILESO=P(C#Cc1ccccc1)(c1ccccc1)C(O)c1ccc(F)cc1
InChIInChI=1S/C21H16FO2P/c22-19-13-11-18(12-14-19)21(23)25(24,20-9-5-2-6-10-20)16-15-17-7-3-1-4-8-17/h1-14,21,23H
InChIKeyPHBIAKQEYPXNIN-UHFFFAOYSA-N
XLogP4.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4-fluorophenyl)-[phenyl(2-phenylethynyl)phosphoryl]methanol?
The IUPAC name of (4-fluorophenyl)-[phenyl(2-phenylethynyl)phosphoryl]methanol (CID 4262133) is (4-fluorophenyl)-[phenyl(2-phenylethynyl)phosphoryl]methanol.
What is the SMILES notation for (4-fluorophenyl)-[phenyl(2-phenylethynyl)phosphoryl]methanol?
The canonical SMILES for (4-fluorophenyl)-[phenyl(2-phenylethynyl)phosphoryl]methanol is O=P(C#Cc1ccccc1)(c1ccccc1)C(O)c1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)-[phenyl(2-phenylethynyl)phosphoryl]methanol?
The InChIKey is PHBIAKQEYPXNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FO2P/c22-19-13-11-18(12-14-19)21(23)25(24,20-9-5-2-6-10-20)16-15-17-7-3-1-4-8-17/h1-14,21,23H.
What are the key properties of (4-fluorophenyl)-[phenyl(2-phenylethynyl)phosphoryl]methanol?
(4-fluorophenyl)-[phenyl(2-phenylethynyl)phosphoryl]methanol has a molecular weight of 350.33 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[phenyl(2-phenylethynyl)phosphoryl]methanol is sourced from PubChem (CID 4262133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).