[difluoro-[3-[4-[[(E)-furan-2-ylmethylideneamino]oxymethyl]phenyl]phenyl]methyl]phosphonic acid

C19H16F2NO5P — CID 52952403

IUPAC[difluoro-[3-[4-[[(E)-furan-2-ylmethylideneamino]oxymethyl]phenyl]phenyl]methyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1cccc(-c2ccc(CO/N=C/c3ccco3)cc2)c1
InChIInChI=1S/C19H16F2NO5P/c20-19(21,28(23,24)25)17-4-1-3-16(11-17)15-8-6-14(7-9-15)13-27-22-12-18-5-2-10-26-18/h1-12H,13H2,(H2,23,24,25)/b22-12+
InChIKeyPJGKADFNHCMUOJ-WSDLNYQXSA-N
MW407.31 g/mol
LogP4.72
Rot. Bonds7

About [difluoro-[3-[4-[[(E)-furan-2-ylmethylideneamino]oxymethyl]phenyl]phenyl]methyl]phosphonic acid

[difluoro-[3-[4-[[(E)-furan-2-ylmethylideneamino]oxymethyl]phenyl]phenyl]methyl]phosphonic acid (PubChem CID 52952403) has the molecular formula C19H16F2NO5P and a molecular weight of 407.31 g/mol. Its IUPAC name is [difluoro-[3-[4-[[(E)-furan-2-ylmethylideneamino]oxymethyl]phenyl]phenyl]methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-[3-[4-[[(E)-furan-2-ylmethylideneamino]oxymethyl]phenyl]phenyl]methyl]phosphonic acid
PubChem CID52952403
Molecular FormulaC19H16F2NO5P
Molecular Weight407.31 g/mol
Exact Mass407.07
IUPAC Name[difluoro-[3-[4-[[(E)-furan-2-ylmethylideneamino]oxymethyl]phenyl]phenyl]methyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1cccc(-c2ccc(CO/N=C/c3ccco3)cc2)c1
InChIInChI=1S/C19H16F2NO5P/c20-19(21,28(23,24)25)17-4-1-3-16(11-17)15-8-6-14(7-9-15)13-27-22-12-18-5-2-10-26-18/h1-12H,13H2,(H2,23,24,25)/b22-12+
InChIKeyPJGKADFNHCMUOJ-WSDLNYQXSA-N
XLogP4.72
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [difluoro-[3-[4-[[(E)-furan-2-ylmethylideneamino]oxymethyl]phenyl]phenyl]methyl]phosphonic acid?
The IUPAC name of [difluoro-[3-[4-[[(E)-furan-2-ylmethylideneamino]oxymethyl]phenyl]phenyl]methyl]phosphonic acid (CID 52952403) is [difluoro-[3-[4-[[(E)-furan-2-ylmethylideneamino]oxymethyl]phenyl]phenyl]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[3-[4-[[(E)-furan-2-ylmethylideneamino]oxymethyl]phenyl]phenyl]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[3-[4-[[(E)-furan-2-ylmethylideneamino]oxymethyl]phenyl]phenyl]methyl]phosphonic acid is O=P(O)(O)C(F)(F)c1cccc(-c2ccc(CO/N=C/c3ccco3)cc2)c1.
What is the InChIKey of [difluoro-[3-[4-[[(E)-furan-2-ylmethylideneamino]oxymethyl]phenyl]phenyl]methyl]phosphonic acid?
The InChIKey is PJGKADFNHCMUOJ-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H16F2NO5P/c20-19(21,28(23,24)25)17-4-1-3-16(11-17)15-8-6-14(7-9-15)13-27-22-12-18-5-2-10-26-18/h1-12H,13H2,(H2,23,24,25)/b22-12+.
What are the key properties of [difluoro-[3-[4-[[(E)-furan-2-ylmethylideneamino]oxymethyl]phenyl]phenyl]methyl]phosphonic acid?
[difluoro-[3-[4-[[(E)-furan-2-ylmethylideneamino]oxymethyl]phenyl]phenyl]methyl]phosphonic acid has a molecular weight of 407.31 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[3-[4-[[(E)-furan-2-ylmethylideneamino]oxymethyl]phenyl]phenyl]methyl]phosphonic acid is sourced from PubChem (CID 52952403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).