methyl 4-[[3-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate

C24H26BrF2N2O6P — CID 86619116

IUPACmethyl 4-[[3-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(Cn2ccn(Cc3ccc(C(=O)OC)cc3)c2=O)cc1Br
InChIInChI=1S/C24H26BrF2N2O6P/c1-4-34-36(32,35-5-2)24(26,27)20-11-8-18(14-21(20)25)16-29-13-12-28(23(29)31)15-17-6-9-19(10-7-17)22(30)33-3/h6-14H,4-5,15-16H2,1-3H3
InChIKeyWIHDMBGHGYQXNX-UHFFFAOYSA-N
MW587.35 g/mol
LogP5.61
Rot. Bonds11

About methyl 4-[[3-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate

methyl 4-[[3-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate (PubChem CID 86619116) has the molecular formula C24H26BrF2N2O6P and a molecular weight of 587.35 g/mol. Its IUPAC name is methyl 4-[[3-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate
PubChem CID86619116
Molecular FormulaC24H26BrF2N2O6P
Molecular Weight587.35 g/mol
Exact Mass586.07
IUPAC Namemethyl 4-[[3-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(Cn2ccn(Cc3ccc(C(=O)OC)cc3)c2=O)cc1Br
InChIInChI=1S/C24H26BrF2N2O6P/c1-4-34-36(32,35-5-2)24(26,27)20-11-8-18(14-21(20)25)16-29-13-12-28(23(29)31)15-17-6-9-19(10-7-17)22(30)33-3/h6-14H,4-5,15-16H2,1-3H3
InChIKeyWIHDMBGHGYQXNX-UHFFFAOYSA-N
XLogP5.61
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.35
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[3-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate 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-[(4-methoxycarbonylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11497433
[[2-Bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-5-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11527304
[[2-Bromo-4-[[5-(4-methoxycarbonylphenyl)-2-oxo-3-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11527398
4-[1-Benzyl-3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid
CID 11541656
4-[3-[[3-Bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]benzoic acid
CID 11548405
[[2-Bromo-4-[[5-(4-methoxycarbonylphenyl)-2-oxo-3-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11548859
4-{1-Benzyl-3-[3-bromo-4-(difluoro-phosphono-methyl)-benzyl]-2-oxo-2,3-dihydro-1H-imidazol-4-yl}-benzoic acid ethyl ester
CID 11556336
3-[3-Bromo-4-(difluoro-phosphono-methyl)-benzyl]-4-(4-methoxycarbonylphenyl)-2-oxo-2,3-dihydro-imidazole-1-carboxylic acid ethyl ester
CID 11577897
4-{3-[3-Bromo-4-(difluoro-phosphono-methyl)-benzyl]-2-oxo-2,3-dihydro-1H-imidazol-4-yl}-benzoic acid
CID 11591478
4-{3-[3-Bromo-4-(difluoro-phosphono-methyl)-benzyl]-2-oxo-2,3-dihydro-1h-imidazol-4-yl}-benzoic acid methyl ester
CID 11620548
4-{3-Benzyl-1-[3-bromo-4-(difluoro-phosphono-methyl)-benzyl]-2-oxo-2,3-dihydro-1H-imidazol-4-yl}-benzoic acid methyl ester
CID 11628658
4-[[3-[[3-Bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoic acid
CID 11649259

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate (CID 86619116) is methyl 4-[[3-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate is CCOP(=O)(OCC)C(F)(F)c1ccc(Cn2ccn(Cc3ccc(C(=O)OC)cc3)c2=O)cc1Br.
What is the InChIKey of methyl 4-[[3-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate?
The InChIKey is WIHDMBGHGYQXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrF2N2O6P/c1-4-34-36(32,35-5-2)24(26,27)20-11-8-18(14-21(20)25)16-29-13-12-28(23(29)31)15-17-6-9-19(10-7-17)22(30)33-3/h6-14H,4-5,15-16H2,1-3H3.
What are the key properties of methyl 4-[[3-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate?
methyl 4-[[3-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate has a molecular weight of 587.35 g/mol, XLogP of 5.61, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-oxoimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 86619116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).