methyl 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-difluorophenyl)imidazol-1-yl]methyl]benzoate

C26H19BrF2N2O2 — CID 67049483

IUPACmethyl 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-difluorophenyl)imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(-c3ccc(F)cc3F)nc2/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H19BrF2N2O2/c1-33-26(32)19-7-2-18(3-8-19)15-31-16-24(22-12-11-21(28)14-23(22)29)30-25(31)13-6-17-4-9-20(27)10-5-17/h2-14,16H,15H2,1H3/b13-6+
InChIKeyGHIPTZSEJVZIOH-AWNIVKPZSA-N
MW509.35 g/mol
LogP6.60
Rot. Bonds6

About methyl 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-difluorophenyl)imidazol-1-yl]methyl]benzoate

methyl 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-difluorophenyl)imidazol-1-yl]methyl]benzoate (PubChem CID 67049483) has the molecular formula C26H19BrF2N2O2 and a molecular weight of 509.35 g/mol. Its IUPAC name is methyl 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-difluorophenyl)imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-difluorophenyl)imidazol-1-yl]methyl]benzoate
PubChem CID67049483
Molecular FormulaC26H19BrF2N2O2
Molecular Weight509.35 g/mol
Exact Mass508.06
IUPAC Namemethyl 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-difluorophenyl)imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(-c3ccc(F)cc3F)nc2/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H19BrF2N2O2/c1-33-26(32)19-7-2-18(3-8-19)15-31-16-24(22-12-11-21(28)14-23(22)29)30-25(31)13-6-17-4-9-20(27)10-5-17/h2-14,16H,15H2,1H3/b13-6+
InChIKeyGHIPTZSEJVZIOH-AWNIVKPZSA-N
XLogP6.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.35
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-difluorophenyl)imidazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

4-[4-[(E)-2-[4-(2,4-difluorophenyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]ethenyl]phenyl]phenol
CID 143094936
methyl 3-[4-[2-[4-(2,4-dichlorophenyl)-1-[(4-methoxycarbonylphenyl)methyl]imidazol-2-yl]ethenyl]phenyl]benzoate
CID 67049826
methyl 2-amino-5-[4-[4-[(E)-2-[4-(2,4-difluorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]benzoate
CID 67118287
methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate
CID 67049558
methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate
CID 67049193
methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate
CID 58231190
methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate
CID 142933539
4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]aniline
CID 67118194
4-[[4-(2-chloro-4-fluorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
CID 58231139
4-[[2-[(E)-2-[4-(4-tert-butylphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 58231191
methyl 4-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzoate
CID 82561071
4-[[2-[2-[4-(3-amino-4-methoxyphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 67118006

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-difluorophenyl)imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-difluorophenyl)imidazol-1-yl]methyl]benzoate (CID 67049483) is methyl 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-difluorophenyl)imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-difluorophenyl)imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-difluorophenyl)imidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cc(-c3ccc(F)cc3F)nc2/C=C/c2ccc(Br)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-difluorophenyl)imidazol-1-yl]methyl]benzoate?
The InChIKey is GHIPTZSEJVZIOH-AWNIVKPZSA-N. The full InChI is InChI=1S/C26H19BrF2N2O2/c1-33-26(32)19-7-2-18(3-8-19)15-31-16-24(22-12-11-21(28)14-23(22)29)30-25(31)13-6-17-4-9-20(27)10-5-17/h2-14,16H,15H2,1H3/b13-6+.
What are the key properties of methyl 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-difluorophenyl)imidazol-1-yl]methyl]benzoate?
methyl 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-difluorophenyl)imidazol-1-yl]methyl]benzoate has a molecular weight of 509.35 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-difluorophenyl)imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 67049483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).