[[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid

C31H27BrF2NO4PS — CID 85338471

IUPAC[[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCSc1ccc(C(CC=Cc2ccccc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C31H27BrF2NO4PS/c1-41-28-15-13-25(14-16-28)30(17-5-8-22-6-3-2-4-7-22,29(36)24-18-27(32)21-35-20-24)19-23-9-11-26(12-10-23)31(33,34)40(37,38)39/h2-16,18,20-21H,17,19H2,1H3,(H2,37,38,39)
InChIKeyIBOCMESLHLAHFN-UHFFFAOYSA-N
MW658.50 g/mol
LogP8.26
Rot. Bonds11

About [[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 85338471) has the molecular formula C31H27BrF2NO4PS and a molecular weight of 658.50 g/mol. Its IUPAC name is [[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID85338471
Molecular FormulaC31H27BrF2NO4PS
Molecular Weight658.50 g/mol
Exact Mass657.05
IUPAC Name[[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCSc1ccc(C(CC=Cc2ccccc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C31H27BrF2NO4PS/c1-41-28-15-13-25(14-16-28)30(17-5-8-22-6-3-2-4-7-22,29(36)24-18-27(32)21-35-20-24)19-23-9-11-26(12-10-23)31(33,34)40(37,38)39/h2-16,18,20-21H,17,19H2,1H3,(H2,37,38,39)
InChIKeyIBOCMESLHLAHFN-UHFFFAOYSA-N
XLogP8.26
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.50
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[[4-[(E)-2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
CID 10189860
(E)-2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one
CID 18510208
[[4-[2-(5-Bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]-2,3-ditert-butylphenyl]-difluoromethyl]phosphonic acid
CID 70009292
[[4-[(E)-2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]-2,3-ditert-butylphenyl]-difluoromethyl]phosphonic acid
CID 88103565
2-[[4-[Bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(5-bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one
CID 90841591
[4-[2-(5-Bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenoxy]-(difluoromethyl)phosphinic acid
CID 173242637
(E)-1-(5-bromopyridin-3-yl)-2-[[2,3-ditert-butyl-4-[difluoro(phosphonato)methyl]phenyl]methyl]-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one
CID 148248386
1-(5-Bromo-3-pyridinyl)-2-[4-(methylsulfanyl)phenyl]-1-ethanone
CID 18510222
(E)-1-(5 bromo-3-pyridinyl)-2-[4-(methylsulfanyl)phenyl]-5-phenyl-4-penten-1-one
CID 18510272
1-(5-Bromo-3-pyridinyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-en-1-one
CID 70008328

Frequently Asked Questions

What is the IUPAC name of [[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid (CID 85338471) is [[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid is CSc1ccc(C(CC=Cc2ccccc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(=O)c2cncc(Br)c2)cc1.
What is the InChIKey of [[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is IBOCMESLHLAHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BrF2NO4PS/c1-41-28-15-13-25(14-16-28)30(17-5-8-22-6-3-2-4-7-22,29(36)24-18-27(32)21-35-20-24)19-23-9-11-26(12-10-23)31(33,34)40(37,38)39/h2-16,18,20-21H,17,19H2,1H3,(H2,37,38,39).
What are the key properties of [[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 658.50 g/mol, XLogP of 8.26, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 85338471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).