[[4-[2-(4-cyanophenyl)-2-(4-fluorobenzoyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid

C32H25F3NO4P — CID 90951576

IUPAC[[4-[2-(4-cyanophenyl)-2-(4-fluorobenzoyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
SMILESN#Cc1ccc(C(CC=Cc2ccccc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C32H25F3NO4P/c33-29-18-12-26(13-19-29)30(37)31(27-14-10-25(22-36)11-15-27,20-4-7-23-5-2-1-3-6-23)21-24-8-16-28(17-9-24)32(34,35)41(38,39)40/h1-19H,20-21H2,(H2,38,39,40)
InChIKeyGIIHCBALWXTKTC-UHFFFAOYSA-N
MW575.52 g/mol
LogP7.39
Rot. Bonds10

About [[4-[2-(4-cyanophenyl)-2-(4-fluorobenzoyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[2-(4-cyanophenyl)-2-(4-fluorobenzoyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 90951576) has the molecular formula C32H25F3NO4P and a molecular weight of 575.52 g/mol. Its IUPAC name is [[4-[2-(4-cyanophenyl)-2-(4-fluorobenzoyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[2-(4-cyanophenyl)-2-(4-fluorobenzoyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID90951576
Molecular FormulaC32H25F3NO4P
Molecular Weight575.52 g/mol
Exact Mass575.15
IUPAC Name[[4-[2-(4-cyanophenyl)-2-(4-fluorobenzoyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
SMILESN#Cc1ccc(C(CC=Cc2ccccc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C32H25F3NO4P/c33-29-18-12-26(13-19-29)30(37)31(27-14-10-25(22-36)11-15-27,20-4-7-23-5-2-1-3-6-23)21-24-8-16-28(17-9-24)32(34,35)41(38,39)40/h1-19H,20-21H2,(H2,38,39,40)
InChIKeyGIIHCBALWXTKTC-UHFFFAOYSA-N
XLogP7.39
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.52
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(4-cyanophenyl)-2-(4-fluorobenzoyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-(4-cyanophenyl)-2-(4-fluorobenzoyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid (CID 90951576) is [[4-[2-(4-cyanophenyl)-2-(4-fluorobenzoyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-(4-cyanophenyl)-2-(4-fluorobenzoyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-(4-cyanophenyl)-2-(4-fluorobenzoyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid is N#Cc1ccc(C(CC=Cc2ccccc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [[4-[2-(4-cyanophenyl)-2-(4-fluorobenzoyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is GIIHCBALWXTKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3NO4P/c33-29-18-12-26(13-19-29)30(37)31(27-14-10-25(22-36)11-15-27,20-4-7-23-5-2-1-3-6-23)21-24-8-16-28(17-9-24)32(34,35)41(38,39)40/h1-19H,20-21H2,(H2,38,39,40).
What are the key properties of [[4-[2-(4-cyanophenyl)-2-(4-fluorobenzoyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[2-(4-cyanophenyl)-2-(4-fluorobenzoyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 575.52 g/mol, XLogP of 7.39, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(4-cyanophenyl)-2-(4-fluorobenzoyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 90951576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).