methyl 3-[4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]phenyl]prop-2-enoate

C24H22BrF2N2O6P — CID 69234313

IUPACmethyl 3-[4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(-c2cn(C3CC3)c(=O)n2Cc2ccc(CP(=O)(OF)OF)c(Br)c2)cc1
InChIInChI=1S/C24H22BrF2N2O6P/c1-33-23(30)11-5-16-2-6-18(7-3-16)22-14-28(20-9-10-20)24(31)29(22)13-17-4-8-19(21(25)12-17)15-36(32,34-26)35-27/h2-8,11-12,14,20H,9-10,13,15H2,1H3
InChIKeyVTJLVYCSZQPTMH-UHFFFAOYSA-N
MW583.32 g/mol
LogP6.14
Rot. Bonds10

About methyl 3-[4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]phenyl]prop-2-enoate

methyl 3-[4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]phenyl]prop-2-enoate (PubChem CID 69234313) has the molecular formula C24H22BrF2N2O6P and a molecular weight of 583.32 g/mol. Its IUPAC name is methyl 3-[4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]phenyl]prop-2-enoate
PubChem CID69234313
Molecular FormulaC24H22BrF2N2O6P
Molecular Weight583.32 g/mol
Exact Mass582.04
IUPAC Namemethyl 3-[4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(-c2cn(C3CC3)c(=O)n2Cc2ccc(CP(=O)(OF)OF)c(Br)c2)cc1
InChIInChI=1S/C24H22BrF2N2O6P/c1-33-23(30)11-5-16-2-6-18(7-3-16)22-14-28(20-9-10-20)24(31)29(22)13-17-4-8-19(21(25)12-17)15-36(32,34-26)35-27/h2-8,11-12,14,20H,9-10,13,15H2,1H3
InChIKeyVTJLVYCSZQPTMH-UHFFFAOYSA-N
XLogP6.14
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.32
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl 3-[4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]phenyl]prop-2-enoate 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 3-[4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]phenyl]prop-2-enoate (CID 69234313) is methyl 3-[4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(-c2cn(C3CC3)c(=O)n2Cc2ccc(CP(=O)(OF)OF)c(Br)c2)cc1.
What is the InChIKey of methyl 3-[4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]phenyl]prop-2-enoate?
The InChIKey is VTJLVYCSZQPTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF2N2O6P/c1-33-23(30)11-5-16-2-6-18(7-3-16)22-14-28(20-9-10-20)24(31)29(22)13-17-4-8-19(21(25)12-17)15-36(32,34-26)35-27/h2-8,11-12,14,20H,9-10,13,15H2,1H3.
What are the key properties of methyl 3-[4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]phenyl]prop-2-enoate?
methyl 3-[4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]phenyl]prop-2-enoate has a molecular weight of 583.32 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 69234313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).