methyl 2-[2-[1-[(3-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate

C20H18BrClN2O4 — CID 127048218

IUPACmethyl 2-[2-[1-[(3-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cccc(Br)c1
InChIInChI=1S/C20H18BrClN2O4/c1-28-20(27)18-14(19(22)16(26)10-15(18)25)5-6-17-23-7-8-24(17)11-12-3-2-4-13(21)9-12/h2-4,7-10,25-26H,5-6,11H2,1H3
InChIKeyGFAAYYOIGDJUPJ-UHFFFAOYSA-N
MW465.73 g/mol
LogP4.33
Rot. Bonds6

About methyl 2-[2-[1-[(3-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate

methyl 2-[2-[1-[(3-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate (PubChem CID 127048218) has the molecular formula C20H18BrClN2O4 and a molecular weight of 465.73 g/mol. Its IUPAC name is methyl 2-[2-[1-[(3-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-[2-[1-[(3-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate
PubChem CID127048218
Molecular FormulaC20H18BrClN2O4
Molecular Weight465.73 g/mol
Exact Mass464.01
IUPAC Namemethyl 2-[2-[1-[(3-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cccc(Br)c1
InChIInChI=1S/C20H18BrClN2O4/c1-28-20(27)18-14(19(22)16(26)10-15(18)25)5-6-17-23-7-8-24(17)11-12-3-2-4-13(21)9-12/h2-4,7-10,25-26H,5-6,11H2,1H3
InChIKeyGFAAYYOIGDJUPJ-UHFFFAOYSA-N
XLogP4.33
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.73
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[1-[(3-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate with MolForge

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Related Compounds

methyl 3-chloro-2-[2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
CID 127048836
methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(4-phenylphenyl)methyl]imidazol-2-yl]ethyl]benzoate
CID 127051071
methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(thiophen-3-ylmethyl)imidazol-2-yl]ethyl]benzoate
CID 127049183
methyl 3-chloro-2-[2-[1-[(3-ethylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
CID 127049520
methyl 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate;methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methyl-2-(3-oxopropyl)benzoate
CID 160554942
methyl 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate;methyl 3-chloro-2-[2-(1-cyclohexylimidazol-2-yl)ethyl]-4,6-dihydroxybenzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(4-methylphenyl)methyl]imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(2-phenylethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-(1-phenylimidazol-2-yl)ethyl]benzoate
CID 158274784
methyl 2-[3-(3-bromoanilino)-3-oxopropyl]-3-chloro-4,6-dihydroxybenzoate
CID 118706571
1-[(3-bromophenyl)methyl]-2-ethylimidazole
CID 55150590
1-[(3-bromophenyl)methyl]-2-[(3,5-dichlorophenyl)methyl]imidazole
CID 82561963
4-[[2-[(3-bromophenyl)methyl]imidazol-1-yl]methyl]phenol
CID 82560108
methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(1R)-1-phenylethyl]imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(2-phenylpropan-2-yl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyrimidin-5-ylmethyl)imidazol-2-yl]ethyl]benzoate
CID 158801206
methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925189

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-[(3-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate?
The IUPAC name of methyl 2-[2-[1-[(3-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate (CID 127048218) is methyl 2-[2-[1-[(3-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate.
What is the SMILES notation for methyl 2-[2-[1-[(3-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate?
The canonical SMILES for methyl 2-[2-[1-[(3-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate is COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cccc(Br)c1.
What is the InChIKey of methyl 2-[2-[1-[(3-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate?
The InChIKey is GFAAYYOIGDJUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN2O4/c1-28-20(27)18-14(19(22)16(26)10-15(18)25)5-6-17-23-7-8-24(17)11-12-3-2-4-13(21)9-12/h2-4,7-10,25-26H,5-6,11H2,1H3.
What are the key properties of methyl 2-[2-[1-[(3-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate?
methyl 2-[2-[1-[(3-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate has a molecular weight of 465.73 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-[(3-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate is sourced from PubChem (CID 127048218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).