[[4-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid

C31H27F2O4P — CID 10119338

IUPAC[[4-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=C(c1ccccc1)C(C/C=C/c1ccccc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccccc1
InChIInChI=1S/C31H27F2O4P/c32-31(33,38(35,36)37)28-20-18-25(19-21-28)23-30(27-16-8-3-9-17-27,29(34)26-14-6-2-7-15-26)22-10-13-24-11-4-1-5-12-24/h1-21H,22-23H2,(H2,35,36,37)/b13-10+
InChIKeyYXZIPKWVAWBGPL-JLHYYAGUSA-N
MW532.52 g/mol
LogP7.38
Rot. Bonds10

About [[4-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10119338) has the molecular formula C31H27F2O4P and a molecular weight of 532.52 g/mol. Its IUPAC name is [[4-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10119338
Molecular FormulaC31H27F2O4P
Molecular Weight532.52 g/mol
Exact Mass532.16
IUPAC Name[[4-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=C(c1ccccc1)C(C/C=C/c1ccccc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccccc1
InChIInChI=1S/C31H27F2O4P/c32-31(33,38(35,36)37)28-20-18-25(19-21-28)23-30(27-16-8-3-9-17-27,29(34)26-14-6-2-7-15-26)22-10-13-24-11-4-1-5-12-24/h1-21H,22-23H2,(H2,35,36,37)/b13-10+
InChIKeyYXZIPKWVAWBGPL-JLHYYAGUSA-N
XLogP7.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.52
LogP ≤ 57.38
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 [[4-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid (CID 10119338) is [[4-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid is O=C(c1ccccc1)C(C/C=C/c1ccccc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccccc1.
What is the InChIKey of [[4-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is YXZIPKWVAWBGPL-JLHYYAGUSA-N. The full InChI is InChI=1S/C31H27F2O4P/c32-31(33,38(35,36)37)28-20-18-25(19-21-28)23-30(27-16-8-3-9-17-27,29(34)26-14-6-2-7-15-26)22-10-13-24-11-4-1-5-12-24/h1-21H,22-23H2,(H2,35,36,37)/b13-10+.
What are the key properties of [[4-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 532.52 g/mol, XLogP of 7.38, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10119338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).