methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoate

C28H26BrF2N2O8P — CID 69233999

IUPACmethyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(Cc3cc(OC)cc(OC)c3)c(=O)n2Cc2ccc(CP(=O)(OF)OF)c(Br)c2)cc1
InChIInChI=1S/C28H26BrF2N2O8P/c1-37-23-10-19(11-24(13-23)38-2)14-32-16-26(20-6-8-21(9-7-20)27(34)39-3)33(28(32)35)15-18-4-5-22(25(29)12-18)17-42(36,40-30)41-31/h4-13,16H,14-15,17H2,1-3H3
InChIKeyPTANSTMCBGIUHI-UHFFFAOYSA-N
MW667.40 g/mol
LogP6.47
Rot. Bonds12

About methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoate

methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoate (PubChem CID 69233999) has the molecular formula C28H26BrF2N2O8P and a molecular weight of 667.40 g/mol. Its IUPAC name is methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoate
PubChem CID69233999
Molecular FormulaC28H26BrF2N2O8P
Molecular Weight667.40 g/mol
Exact Mass666.06
IUPAC Namemethyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(Cc3cc(OC)cc(OC)c3)c(=O)n2Cc2ccc(CP(=O)(OF)OF)c(Br)c2)cc1
InChIInChI=1S/C28H26BrF2N2O8P/c1-37-23-10-19(11-24(13-23)38-2)14-32-16-26(20-6-8-21(9-7-20)27(34)39-3)33(28(32)35)15-18-4-5-22(25(29)12-18)17-42(36,40-30)41-31/h4-13,16H,14-15,17H2,1-3H3
InChIKeyPTANSTMCBGIUHI-UHFFFAOYSA-N
XLogP6.47
TPSA107.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.40
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoate?
The IUPAC name of methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoate (CID 69233999) is methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoate is COC(=O)c1ccc(-c2cn(Cc3cc(OC)cc(OC)c3)c(=O)n2Cc2ccc(CP(=O)(OF)OF)c(Br)c2)cc1.
What is the InChIKey of methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoate?
The InChIKey is PTANSTMCBGIUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrF2N2O8P/c1-37-23-10-19(11-24(13-23)38-2)14-32-16-26(20-6-8-21(9-7-20)27(34)39-3)33(28(32)35)15-18-4-5-22(25(29)12-18)17-42(36,40-30)41-31/h4-13,16H,14-15,17H2,1-3H3.
What are the key properties of methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoate?
methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoate has a molecular weight of 667.40 g/mol, XLogP of 6.47, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoate is sourced from PubChem (CID 69233999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).