[difluoro-[4-[(E)-2-phenylethenyl]dibenzofuran-1-yl]methyl]phosphonic acid

C21H15F2O4P — CID 177375820

IUPAC[difluoro-[4-[(E)-2-phenylethenyl]dibenzofuran-1-yl]methyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(/C=C/c2ccccc2)c2oc3ccccc3c12
InChIInChI=1S/C21H15F2O4P/c22-21(23,28(24,25)26)17-13-12-15(11-10-14-6-2-1-3-7-14)20-19(17)16-8-4-5-9-18(16)27-20/h1-13H,(H2,24,25,26)/b11-10+
InChIKeySOKNHRGEEDHIHG-ZHACJKMWSA-N
MW400.32 g/mol
LogP5.98
Rot. Bonds4

About [difluoro-[4-[(E)-2-phenylethenyl]dibenzofuran-1-yl]methyl]phosphonic acid

[difluoro-[4-[(E)-2-phenylethenyl]dibenzofuran-1-yl]methyl]phosphonic acid (PubChem CID 177375820) has the molecular formula C21H15F2O4P and a molecular weight of 400.32 g/mol. Its IUPAC name is [difluoro-[4-[(E)-2-phenylethenyl]dibenzofuran-1-yl]methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-[4-[(E)-2-phenylethenyl]dibenzofuran-1-yl]methyl]phosphonic acid
PubChem CID177375820
Molecular FormulaC21H15F2O4P
Molecular Weight400.32 g/mol
Exact Mass400.07
IUPAC Name[difluoro-[4-[(E)-2-phenylethenyl]dibenzofuran-1-yl]methyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(/C=C/c2ccccc2)c2oc3ccccc3c12
InChIInChI=1S/C21H15F2O4P/c22-21(23,28(24,25)26)17-13-12-15(11-10-14-6-2-1-3-7-14)20-19(17)16-8-4-5-9-18(16)27-20/h1-13H,(H2,24,25,26)/b11-10+
InChIKeySOKNHRGEEDHIHG-ZHACJKMWSA-N
XLogP5.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.32
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [difluoro-[4-[(E)-2-phenylethenyl]dibenzofuran-1-yl]methyl]phosphonic acid?
The IUPAC name of [difluoro-[4-[(E)-2-phenylethenyl]dibenzofuran-1-yl]methyl]phosphonic acid (CID 177375820) is [difluoro-[4-[(E)-2-phenylethenyl]dibenzofuran-1-yl]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[4-[(E)-2-phenylethenyl]dibenzofuran-1-yl]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[4-[(E)-2-phenylethenyl]dibenzofuran-1-yl]methyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(/C=C/c2ccccc2)c2oc3ccccc3c12.
What is the InChIKey of [difluoro-[4-[(E)-2-phenylethenyl]dibenzofuran-1-yl]methyl]phosphonic acid?
The InChIKey is SOKNHRGEEDHIHG-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H15F2O4P/c22-21(23,28(24,25)26)17-13-12-15(11-10-14-6-2-1-3-7-14)20-19(17)16-8-4-5-9-18(16)27-20/h1-13H,(H2,24,25,26)/b11-10+.
What are the key properties of [difluoro-[4-[(E)-2-phenylethenyl]dibenzofuran-1-yl]methyl]phosphonic acid?
[difluoro-[4-[(E)-2-phenylethenyl]dibenzofuran-1-yl]methyl]phosphonic acid has a molecular weight of 400.32 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[4-[(E)-2-phenylethenyl]dibenzofuran-1-yl]methyl]phosphonic acid is sourced from PubChem (CID 177375820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).