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

C16H19ClN2O2 — CID 174634005

IUPACmethyl 3-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2cncc2CCCCCl)c1
InChIInChI=1S/C16H19ClN2O2/c1-21-16(20)14-6-4-5-13(9-14)11-19-12-18-10-15(19)7-2-3-8-17/h4-6,9-10,12H,2-3,7-8,11H2,1H3
InChIKeyAJDFDBNSLCYBRB-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.28
Rot. Bonds7

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

methyl 3-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate (PubChem CID 174634005) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is methyl 3-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate
PubChem CID174634005
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Namemethyl 3-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2cncc2CCCCCl)c1
InChIInChI=1S/C16H19ClN2O2/c1-21-16(20)14-6-4-5-13(9-14)11-19-12-18-10-15(19)7-2-3-8-17/h4-6,9-10,12H,2-3,7-8,11H2,1H3
InChIKeyAJDFDBNSLCYBRB-UHFFFAOYSA-N
XLogP3.28
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.28
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-bromo-4-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate
CID 58827121
methyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate
CID 42883415
1-benzyl-5-butylimidazole
CID 10059100
methyl 3-(4-hydroxybutyl)benzoate
CID 25172820
methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate
CID 66133977
ethane;methyl 2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]acetate
CID 90980273
methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate
CID 10043723
methyl 3-propylbenzoate
CID 12861009
methyl 3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 7729614
methyl 3-[[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 7729611
methyl 3-(5-oxopentyl)benzoate
CID 13244315
methyl 3-(2-aminoethyl)benzoate
CID 10511548

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate (CID 174634005) is methyl 3-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2cncc2CCCCCl)c1.
What is the InChIKey of methyl 3-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate?
The InChIKey is AJDFDBNSLCYBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-21-16(20)14-6-4-5-13(9-14)11-19-12-18-10-15(19)7-2-3-8-17/h4-6,9-10,12H,2-3,7-8,11H2,1H3.
What are the key properties of methyl 3-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate?
methyl 3-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate has a molecular weight of 306.79 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 174634005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).