methyl 3-bromo-4-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate

C16H18BrClN2O2 — CID 58827121

IUPACmethyl 3-bromo-4-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cncc2CCCCCl)c(Br)c1
InChIInChI=1S/C16H18BrClN2O2/c1-22-16(21)12-5-6-13(15(17)8-12)10-20-11-19-9-14(20)4-2-3-7-18/h5-6,8-9,11H,2-4,7,10H2,1H3
InChIKeyYKMMBYMKVNCAGV-UHFFFAOYSA-N
MW385.69 g/mol
LogP4.04
Rot. Bonds7

About methyl 3-bromo-4-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate

methyl 3-bromo-4-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate (PubChem CID 58827121) has the molecular formula C16H18BrClN2O2 and a molecular weight of 385.69 g/mol. Its IUPAC name is methyl 3-bromo-4-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate
PubChem CID58827121
Molecular FormulaC16H18BrClN2O2
Molecular Weight385.69 g/mol
Exact Mass384.02
IUPAC Namemethyl 3-bromo-4-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cncc2CCCCCl)c(Br)c1
InChIInChI=1S/C16H18BrClN2O2/c1-22-16(21)12-5-6-13(15(17)8-12)10-20-11-19-9-14(20)4-2-3-7-18/h5-6,8-9,11H,2-4,7,10H2,1H3
InChIKeyYKMMBYMKVNCAGV-UHFFFAOYSA-N
XLogP4.04
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.69
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate
CID 174634005
methyl 3-bromo-4-[(2-propylimidazol-1-yl)methyl]benzoate
CID 102766227
methyl 3-bromo-4-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate
CID 102766237
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 4-(3-chloropropyl)-3-methylbenzoate
CID 134635129
methyl 3-bromo-4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]benzoate
CID 102766211
ethyl 3-bromo-4-(3-chloropropyl)benzoate
CID 134632858
methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate
CID 102766482
methyl 3-bromo-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzoate
CID 103006355
methyl 3-bromo-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzoate
CID 102767604
methyl 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]benzoate
CID 102766971

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate (CID 58827121) is methyl 3-bromo-4-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cncc2CCCCCl)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate?
The InChIKey is YKMMBYMKVNCAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN2O2/c1-22-16(21)12-5-6-13(15(17)8-12)10-20-11-19-9-14(20)4-2-3-7-18/h5-6,8-9,11H,2-4,7,10H2,1H3.
What are the key properties of methyl 3-bromo-4-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate?
methyl 3-bromo-4-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate has a molecular weight of 385.69 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 58827121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).