[3-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]-2-bromophenyl]-(difluoromethyl)phosphinic acid

C31H26BrF2O3P — CID 173263922

IUPAC[3-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]-2-bromophenyl]-(difluoromethyl)phosphinic acid
SMILESO=C(c1ccccc1)C(C/C=C/c1ccccc1)(Cc1cccc(P(=O)(O)C(F)F)c1Br)c1ccccc1
InChIInChI=1S/C31H26BrF2O3P/c32-28-25(17-10-20-27(28)38(36,37)30(33)34)22-31(26-18-8-3-9-19-26,29(35)24-15-6-2-7-16-24)21-11-14-23-12-4-1-5-13-23/h1-20,30H,21-22H2,(H,36,37)/b14-11+
InChIKeyAKZZLOZVFAENBB-SDNWHVSQSA-N
MW595.42 g/mol
LogP8.03
Rot. Bonds10

About [3-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]-2-bromophenyl]-(difluoromethyl)phosphinic acid

[3-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]-2-bromophenyl]-(difluoromethyl)phosphinic acid (PubChem CID 173263922) has the molecular formula C31H26BrF2O3P and a molecular weight of 595.42 g/mol. Its IUPAC name is [3-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]-2-bromophenyl]-(difluoromethyl)phosphinic acid.

Molecular Properties

Compound Name[3-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]-2-bromophenyl]-(difluoromethyl)phosphinic acid
PubChem CID173263922
Molecular FormulaC31H26BrF2O3P
Molecular Weight595.42 g/mol
Exact Mass594.08
IUPAC Name[3-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]-2-bromophenyl]-(difluoromethyl)phosphinic acid
SMILESO=C(c1ccccc1)C(C/C=C/c1ccccc1)(Cc1cccc(P(=O)(O)C(F)F)c1Br)c1ccccc1
InChIInChI=1S/C31H26BrF2O3P/c32-28-25(17-10-20-27(28)38(36,37)30(33)34)22-31(26-18-8-3-9-19-26,29(35)24-15-6-2-7-16-24)21-11-14-23-12-4-1-5-13-23/h1-20,30H,21-22H2,(H,36,37)/b14-11+
InChIKeyAKZZLOZVFAENBB-SDNWHVSQSA-N
XLogP8.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.42
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[[4-[2-(4-cyanophenyl)-2-(4-fluorobenzoyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
CID 90951576
[[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]-2,3-ditert-butylphenyl]-difluoromethyl]phosphonic acid
CID 70009292
[[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
CID 85338471
methyl 3-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(4-fluorophenyl)-1-oxo-5-phenylpent-4-en-2-yl]benzoate
CID 91616531
(E)-2-benzoyl-2-ethyl-5-phenylpent-4-enenitrile
CID 11150431
3-hydroxy-2-(hydroxymethyl)-1,2-diphenylpropan-1-one
CID 150106671
N-[(E)-4-(4-fluorophenyl)-1,1-diphenylbut-3-enyl]benzamide
CID 171061420
2-ethyl-1,2-diphenylbutan-1-one
CID 21330983
2-(1-fluoroethyl)-1,2,3-triphenylpropane-1,3-dione
CID 175526561
propan-2-yl 4-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopent-4-en-2-yl]benzoate
CID 91282329
[(E)-2-methyl-5-phenylpent-4-en-2-yl]benzene
CID 5370792
(1R)-2-bromo-1-[methoxy-[(E)-2-phenylethenyl]phosphoryl]-1-phenylethanol
CID 11903863

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]-2-bromophenyl]-(difluoromethyl)phosphinic acid?
The IUPAC name of [3-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]-2-bromophenyl]-(difluoromethyl)phosphinic acid (CID 173263922) is [3-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]-2-bromophenyl]-(difluoromethyl)phosphinic acid.
What is the SMILES notation for [3-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]-2-bromophenyl]-(difluoromethyl)phosphinic acid?
The canonical SMILES for [3-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]-2-bromophenyl]-(difluoromethyl)phosphinic acid is O=C(c1ccccc1)C(C/C=C/c1ccccc1)(Cc1cccc(P(=O)(O)C(F)F)c1Br)c1ccccc1.
What is the InChIKey of [3-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]-2-bromophenyl]-(difluoromethyl)phosphinic acid?
The InChIKey is AKZZLOZVFAENBB-SDNWHVSQSA-N. The full InChI is InChI=1S/C31H26BrF2O3P/c32-28-25(17-10-20-27(28)38(36,37)30(33)34)22-31(26-18-8-3-9-19-26,29(35)24-15-6-2-7-16-24)21-11-14-23-12-4-1-5-13-23/h1-20,30H,21-22H2,(H,36,37)/b14-11+.
What are the key properties of [3-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]-2-bromophenyl]-(difluoromethyl)phosphinic acid?
[3-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]-2-bromophenyl]-(difluoromethyl)phosphinic acid has a molecular weight of 595.42 g/mol, XLogP of 8.03, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]-2-bromophenyl]-(difluoromethyl)phosphinic acid is sourced from PubChem (CID 173263922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).