[[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

C28H28BrF2O6P — CID 59893427

IUPAC[[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
SMILESCC(C)(C)C(=O)OCOP(=O)(O)C(F)(F)c1ccc(CC(C(=O)c2ccccc2)c2ccccc2)cc1Br
InChIInChI=1S/C28H28BrF2O6P/c1-27(2,3)26(33)36-18-37-38(34,35)28(30,31)23-15-14-19(17-24(23)29)16-22(20-10-6-4-7-11-20)25(32)21-12-8-5-9-13-21/h4-15,17,22H,16,18H2,1-3H3,(H,34,35)
InChIKeyWZUYIOULITZANF-UHFFFAOYSA-N
MW609.40 g/mol
LogP7.46
Rot. Bonds10

About [[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

[[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (PubChem CID 59893427) has the molecular formula C28H28BrF2O6P and a molecular weight of 609.40 g/mol. Its IUPAC name is [[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.

Molecular Properties

Compound Name[[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
PubChem CID59893427
Molecular FormulaC28H28BrF2O6P
Molecular Weight609.40 g/mol
Exact Mass608.08
IUPAC Name[[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
SMILESCC(C)(C)C(=O)OCOP(=O)(O)C(F)(F)c1ccc(CC(C(=O)c2ccccc2)c2ccccc2)cc1Br
InChIInChI=1S/C28H28BrF2O6P/c1-27(2,3)26(33)36-18-37-38(34,35)28(30,31)23-15-14-19(17-24(23)29)16-22(20-10-6-4-7-11-20)25(32)21-12-8-5-9-13-21/h4-15,17,22H,16,18H2,1-3H3,(H,34,35)
InChIKeyWZUYIOULITZANF-UHFFFAOYSA-N
XLogP7.46
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.40
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
CID 59893432
[[4-[[3-benzyl-5-[4-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 59685989
2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid
CID 11667898
5-[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one
CID 58746565
ethyl 2,2-difluoro-5-oxo-4,5-diphenylpentanoate
CID 164684537
[[2-bromo-4-[[3-[[3-(4-cyanophenyl)-6-oxocyclohexa-2,4-dien-1-yl]methyl]-2H-imidazol-1-yl]methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 87745165
1-(4-tert-butylphenyl)-2,3-diphenylpropan-1-one
CID 135032816
(2S)-2-amino-3-[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-methylpropanamide
CID 58918852
[2,2-dimethylpropanoyloxymethoxy-[(4-phenylmethoxyphenyl)methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 177089316
disodium;4-[3-[[3-bromo-4-[[2,2-dimethylpropanoyloxymethoxy(oxido)phosphoryl]-difluoromethyl]phenyl]methyl]-2-imino-1,3-thiazol-4-yl]benzoate
CID 59730542
[[2-bromo-4-(ethylaminomethyl)phenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid
CID 87567982
4,4-dimethyl-1,2-diphenylpentan-1-one
CID 78133328

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The IUPAC name of [[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (CID 59893427) is [[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.
What is the SMILES notation for [[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The canonical SMILES for [[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is CC(C)(C)C(=O)OCOP(=O)(O)C(F)(F)c1ccc(CC(C(=O)c2ccccc2)c2ccccc2)cc1Br.
What is the InChIKey of [[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The InChIKey is WZUYIOULITZANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrF2O6P/c1-27(2,3)26(33)36-18-37-38(34,35)28(30,31)23-15-14-19(17-24(23)29)16-22(20-10-6-4-7-11-20)25(32)21-12-8-5-9-13-21/h4-15,17,22H,16,18H2,1-3H3,(H,34,35).
What are the key properties of [[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
[[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid has a molecular weight of 609.40 g/mol, XLogP of 7.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is sourced from PubChem (CID 59893427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).