methyl 4-[2-[2-butan-2-yl-5-(2-chloroethyl)imidazol-1-yl]ethyl]benzoate

C19H25ClN2O2 — CID 67632503

IUPACmethyl 4-[2-[2-butan-2-yl-5-(2-chloroethyl)imidazol-1-yl]ethyl]benzoate
SMILESCCC(C)c1ncc(CCCl)n1CCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H25ClN2O2/c1-4-14(2)18-21-13-17(9-11-20)22(18)12-10-15-5-7-16(8-6-15)19(23)24-3/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyFHQKIYDXYDZPNO-UHFFFAOYSA-N
MW348.87 g/mol
LogP4.21
Rot. Bonds8

About methyl 4-[2-[2-butan-2-yl-5-(2-chloroethyl)imidazol-1-yl]ethyl]benzoate

methyl 4-[2-[2-butan-2-yl-5-(2-chloroethyl)imidazol-1-yl]ethyl]benzoate (PubChem CID 67632503) has the molecular formula C19H25ClN2O2 and a molecular weight of 348.87 g/mol. Its IUPAC name is methyl 4-[2-[2-butan-2-yl-5-(2-chloroethyl)imidazol-1-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-butan-2-yl-5-(2-chloroethyl)imidazol-1-yl]ethyl]benzoate
PubChem CID67632503
Molecular FormulaC19H25ClN2O2
Molecular Weight348.87 g/mol
Exact Mass348.16
IUPAC Namemethyl 4-[2-[2-butan-2-yl-5-(2-chloroethyl)imidazol-1-yl]ethyl]benzoate
SMILESCCC(C)c1ncc(CCCl)n1CCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H25ClN2O2/c1-4-14(2)18-21-13-17(9-11-20)22(18)12-10-15-5-7-16(8-6-15)19(23)24-3/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyFHQKIYDXYDZPNO-UHFFFAOYSA-N
XLogP4.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[2-butan-2-yl-5-(2-chloroethyl)imidazol-1-yl]ethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dichloro-1-[2-(4-methoxycarbonylphenyl)ethyl]-6-oxopyridine-2-carboxylic acid
CID 58216255
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[3-[2-chloro-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoate
CID 162001686
ethanol;methyl 4-(chloromethyl)benzoate
CID 175390968
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
methyl 3-butan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 115384807
methyl 4-[2-[3-bromo-6-(bromomethyl)-2-oxo-1-pyridinyl]ethyl]benzoate
CID 59406157
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
methyl 4-(2-imidazo[4,5-b]pyrazin-3-ylethyl)benzoate
CID 166387384
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
methyl 4-(2-methoxypropyl)benzoate
CID 57294671
3-(4-methoxycarbonylphenyl)propylazanium
CID 154715672

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-butan-2-yl-5-(2-chloroethyl)imidazol-1-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[2-butan-2-yl-5-(2-chloroethyl)imidazol-1-yl]ethyl]benzoate (CID 67632503) is methyl 4-[2-[2-butan-2-yl-5-(2-chloroethyl)imidazol-1-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-butan-2-yl-5-(2-chloroethyl)imidazol-1-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-butan-2-yl-5-(2-chloroethyl)imidazol-1-yl]ethyl]benzoate is CCC(C)c1ncc(CCCl)n1CCc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[2-[2-butan-2-yl-5-(2-chloroethyl)imidazol-1-yl]ethyl]benzoate?
The InChIKey is FHQKIYDXYDZPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O2/c1-4-14(2)18-21-13-17(9-11-20)22(18)12-10-15-5-7-16(8-6-15)19(23)24-3/h5-8,13-14H,4,9-12H2,1-3H3.
What are the key properties of methyl 4-[2-[2-butan-2-yl-5-(2-chloroethyl)imidazol-1-yl]ethyl]benzoate?
methyl 4-[2-[2-butan-2-yl-5-(2-chloroethyl)imidazol-1-yl]ethyl]benzoate has a molecular weight of 348.87 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-butan-2-yl-5-(2-chloroethyl)imidazol-1-yl]ethyl]benzoate is sourced from PubChem (CID 67632503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).