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

C21H15F2O4P — CID 171714055

IUPAC[difluoro-[4-(1-phenylethenyl)dibenzofuran-1-yl]methyl]phosphonic acid
SMILESC=C(c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c2c1oc1ccccc12
InChIInChI=1S/C21H15F2O4P/c1-13(14-7-3-2-4-8-14)15-11-12-17(21(22,23)28(24,25)26)19-16-9-5-6-10-18(16)27-20(15)19/h2-12H,1H2,(H2,24,25,26)
InChIKeyFABFVSJJDHFUMQ-UHFFFAOYSA-N
MW400.32 g/mol
LogP5.87
Rot. Bonds4

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

[difluoro-[4-(1-phenylethenyl)dibenzofuran-1-yl]methyl]phosphonic acid (PubChem CID 171714055) has the molecular formula C21H15F2O4P and a molecular weight of 400.32 g/mol. Its IUPAC name is [difluoro-[4-(1-phenylethenyl)dibenzofuran-1-yl]methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-[4-(1-phenylethenyl)dibenzofuran-1-yl]methyl]phosphonic acid
PubChem CID171714055
Molecular FormulaC21H15F2O4P
Molecular Weight400.32 g/mol
Exact Mass400.07
IUPAC Name[difluoro-[4-(1-phenylethenyl)dibenzofuran-1-yl]methyl]phosphonic acid
SMILESC=C(c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c2c1oc1ccccc12
InChIInChI=1S/C21H15F2O4P/c1-13(14-7-3-2-4-8-14)15-11-12-17(21(22,23)28(24,25)26)19-16-9-5-6-10-18(16)27-20(15)19/h2-12H,1H2,(H2,24,25,26)
InChIKeyFABFVSJJDHFUMQ-UHFFFAOYSA-N
XLogP5.87
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 ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1-phenylethenyl)dibenzofuran-1-yl]methyl]phosphonic acid?
The IUPAC name of [difluoro-[4-(1-phenylethenyl)dibenzofuran-1-yl]methyl]phosphonic acid (CID 171714055) is [difluoro-[4-(1-phenylethenyl)dibenzofuran-1-yl]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[4-(1-phenylethenyl)dibenzofuran-1-yl]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[4-(1-phenylethenyl)dibenzofuran-1-yl]methyl]phosphonic acid is C=C(c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c2c1oc1ccccc12.
What is the InChIKey of [difluoro-[4-(1-phenylethenyl)dibenzofuran-1-yl]methyl]phosphonic acid?
The InChIKey is FABFVSJJDHFUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2O4P/c1-13(14-7-3-2-4-8-14)15-11-12-17(21(22,23)28(24,25)26)19-16-9-5-6-10-18(16)27-20(15)19/h2-12H,1H2,(H2,24,25,26).
What are the key properties of [difluoro-[4-(1-phenylethenyl)dibenzofuran-1-yl]methyl]phosphonic acid?
[difluoro-[4-(1-phenylethenyl)dibenzofuran-1-yl]methyl]phosphonic acid has a molecular weight of 400.32 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[4-(1-phenylethenyl)dibenzofuran-1-yl]methyl]phosphonic acid is sourced from PubChem (CID 171714055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).