[difluoro-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methyl]-methylphosphinic acid

C19H23F2O5P — CID 129060864

IUPAC[difluoro-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methyl]-methylphosphinic acid
SMILESCc1cc(OC(F)(F)P(C)(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C19H23F2O5P/c1-11(2)16-10-14(6-7-17(16)22)25-18-12(3)8-15(9-13(18)4)26-19(20,21)27(5,23)24/h6-11,22H,1-5H3,(H,23,24)
InChIKeySGIULROVWJXYMK-UHFFFAOYSA-N
MW400.36 g/mol
LogP5.75
Rot. Bonds6

About [difluoro-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methyl]-methylphosphinic acid

[difluoro-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methyl]-methylphosphinic acid (PubChem CID 129060864) has the molecular formula C19H23F2O5P and a molecular weight of 400.36 g/mol. Its IUPAC name is [difluoro-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methyl]-methylphosphinic acid.

Molecular Properties

Compound Name[difluoro-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methyl]-methylphosphinic acid
PubChem CID129060864
Molecular FormulaC19H23F2O5P
Molecular Weight400.36 g/mol
Exact Mass400.13
IUPAC Name[difluoro-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methyl]-methylphosphinic acid
SMILESCc1cc(OC(F)(F)P(C)(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C19H23F2O5P/c1-11(2)16-10-14(6-7-17(16)22)25-18-12(3)8-15(9-13(18)4)26-19(20,21)27(5,23)24/h6-11,22H,1-5H3,(H,23,24)
InChIKeySGIULROVWJXYMK-UHFFFAOYSA-N
XLogP5.75
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.36
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [difluoro-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methyl]-methylphosphinic acid?
The IUPAC name of [difluoro-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methyl]-methylphosphinic acid (CID 129060864) is [difluoro-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methyl]-methylphosphinic acid.
What is the SMILES notation for [difluoro-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methyl]-methylphosphinic acid?
The canonical SMILES for [difluoro-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methyl]-methylphosphinic acid is Cc1cc(OC(F)(F)P(C)(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1.
What is the InChIKey of [difluoro-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methyl]-methylphosphinic acid?
The InChIKey is SGIULROVWJXYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2O5P/c1-11(2)16-10-14(6-7-17(16)22)25-18-12(3)8-15(9-13(18)4)26-19(20,21)27(5,23)24/h6-11,22H,1-5H3,(H,23,24).
What are the key properties of [difluoro-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methyl]-methylphosphinic acid?
[difluoro-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methyl]-methylphosphinic acid has a molecular weight of 400.36 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methyl]-methylphosphinic acid is sourced from PubChem (CID 129060864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).