methyl 4-[5-[4-[(4-bromo-2-fluorophenyl)methoxy]-2-methoxyphenyl]-1H-imidazol-2-yl]benzoate

C25H20BrFN2O4 — CID 58510215

IUPACmethyl 4-[5-[4-[(4-bromo-2-fluorophenyl)methoxy]-2-methoxyphenyl]-1H-imidazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ncc(-c3ccc(OCc4ccc(Br)cc4F)cc3OC)[nH]2)cc1
InChIInChI=1S/C25H20BrFN2O4/c1-31-23-12-19(33-14-17-7-8-18(26)11-21(17)27)9-10-20(23)22-13-28-24(29-22)15-3-5-16(6-4-15)25(30)32-2/h3-13H,14H2,1-2H3,(H,28,29)
InChIKeyOTNLUKLNYNGDIM-UHFFFAOYSA-N
MW511.35 g/mol
LogP6.02
Rot. Bonds7

About methyl 4-[5-[4-[(4-bromo-2-fluorophenyl)methoxy]-2-methoxyphenyl]-1H-imidazol-2-yl]benzoate

methyl 4-[5-[4-[(4-bromo-2-fluorophenyl)methoxy]-2-methoxyphenyl]-1H-imidazol-2-yl]benzoate (PubChem CID 58510215) has the molecular formula C25H20BrFN2O4 and a molecular weight of 511.35 g/mol. Its IUPAC name is methyl 4-[5-[4-[(4-bromo-2-fluorophenyl)methoxy]-2-methoxyphenyl]-1H-imidazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[4-[(4-bromo-2-fluorophenyl)methoxy]-2-methoxyphenyl]-1H-imidazol-2-yl]benzoate
PubChem CID58510215
Molecular FormulaC25H20BrFN2O4
Molecular Weight511.35 g/mol
Exact Mass510.06
IUPAC Namemethyl 4-[5-[4-[(4-bromo-2-fluorophenyl)methoxy]-2-methoxyphenyl]-1H-imidazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ncc(-c3ccc(OCc4ccc(Br)cc4F)cc3OC)[nH]2)cc1
InChIInChI=1S/C25H20BrFN2O4/c1-31-23-12-19(33-14-17-7-8-18(26)11-21(17)27)9-10-20(23)22-13-28-24(29-22)15-3-5-16(6-4-15)25(30)32-2/h3-13H,14H2,1-2H3,(H,28,29)
InChIKeyOTNLUKLNYNGDIM-UHFFFAOYSA-N
XLogP6.02
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.35
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[5-[4-[(4-bromo-2-fluorophenyl)methoxy]-2-methoxyphenyl]-1H-imidazol-2-yl]benzoate with MolForge

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Related Compounds

5-[4-[(4-bromo-2-fluorophenyl)methoxy]-2-methoxyphenyl]-2-(4-methoxyphenyl)-1H-imidazole
CID 58510120
5-bromo-2-[[4-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]benzonitrile
CID 58510193
5-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-methoxyphenyl]-2-(3-methylphenyl)-1H-imidazole
CID 58510067
methyl 4-[(5-bromo-2-methoxyphenyl)methoxy]benzoate
CID 9019523
5-[2-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole
CID 88881339
2-(4-chlorophenyl)-5-(2-methoxy-4-phenylmethoxyphenyl)-1H-imidazole
CID 58510130
methyl 4-[5-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]benzoate
CID 142749790
4-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-3-methoxyphenol
CID 70667347
5-(2-methoxy-4-phenylmethoxyphenyl)-2-phenyl-1H-imidazole;hydrochloride
CID 158418618
2-[[4-[2-(6-fluoro-3-pyridinyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-5-methylpyrazine
CID 129304112
5-(2-methoxy-4-phenylmethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazole
CID 58510131
2-[[3-methoxy-4-[2-(4-methylphenyl)-1H-imidazol-5-yl]phenoxy]methyl]-5-(trifluoromethyl)pyridine
CID 70667493

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[4-[(4-bromo-2-fluorophenyl)methoxy]-2-methoxyphenyl]-1H-imidazol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[4-[(4-bromo-2-fluorophenyl)methoxy]-2-methoxyphenyl]-1H-imidazol-2-yl]benzoate (CID 58510215) is methyl 4-[5-[4-[(4-bromo-2-fluorophenyl)methoxy]-2-methoxyphenyl]-1H-imidazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[4-[(4-bromo-2-fluorophenyl)methoxy]-2-methoxyphenyl]-1H-imidazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[4-[(4-bromo-2-fluorophenyl)methoxy]-2-methoxyphenyl]-1H-imidazol-2-yl]benzoate is COC(=O)c1ccc(-c2ncc(-c3ccc(OCc4ccc(Br)cc4F)cc3OC)[nH]2)cc1.
What is the InChIKey of methyl 4-[5-[4-[(4-bromo-2-fluorophenyl)methoxy]-2-methoxyphenyl]-1H-imidazol-2-yl]benzoate?
The InChIKey is OTNLUKLNYNGDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrFN2O4/c1-31-23-12-19(33-14-17-7-8-18(26)11-21(17)27)9-10-20(23)22-13-28-24(29-22)15-3-5-16(6-4-15)25(30)32-2/h3-13H,14H2,1-2H3,(H,28,29).
What are the key properties of methyl 4-[5-[4-[(4-bromo-2-fluorophenyl)methoxy]-2-methoxyphenyl]-1H-imidazol-2-yl]benzoate?
methyl 4-[5-[4-[(4-bromo-2-fluorophenyl)methoxy]-2-methoxyphenyl]-1H-imidazol-2-yl]benzoate has a molecular weight of 511.35 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[4-[(4-bromo-2-fluorophenyl)methoxy]-2-methoxyphenyl]-1H-imidazol-2-yl]benzoate is sourced from PubChem (CID 58510215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).