2-(2-chloroethyl)-5-(4-ethoxyphenyl)-1H-imidazole

C13H15ClN2O — CID 116878190

IUPAC2-(2-chloroethyl)-5-(4-ethoxyphenyl)-1H-imidazole
SMILESCCOc1ccc(-c2cnc(CCCl)[nH]2)cc1
InChIInChI=1S/C13H15ClN2O/c1-2-17-11-5-3-10(4-6-11)12-9-15-13(16-12)7-8-14/h3-6,9H,2,7-8H2,1H3,(H,15,16)
InChIKeyYOXURINOHDXMOS-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.26
Rot. Bonds5

About 2-(2-chloroethyl)-5-(4-ethoxyphenyl)-1H-imidazole

2-(2-chloroethyl)-5-(4-ethoxyphenyl)-1H-imidazole (PubChem CID 116878190) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-(4-ethoxyphenyl)-1H-imidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-(4-ethoxyphenyl)-1H-imidazole
PubChem CID116878190
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name2-(2-chloroethyl)-5-(4-ethoxyphenyl)-1H-imidazole
SMILESCCOc1ccc(-c2cnc(CCCl)[nH]2)cc1
InChIInChI=1S/C13H15ClN2O/c1-2-17-11-5-3-10(4-6-11)12-9-15-13(16-12)7-8-14/h3-6,9H,2,7-8H2,1H3,(H,15,16)
InChIKeyYOXURINOHDXMOS-UHFFFAOYSA-N
XLogP3.26
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-5-(4-propan-2-yloxyphenyl)-1H-imidazole
CID 116878199
5-(4-ethoxyphenyl)-2-methyl-1H-imidazole
CID 116883826
5-(4-ethoxyphenyl)-1H-imidazol-2-amine
CID 12733698
N-[[5-(4-ethoxyphenyl)-1H-imidazol-2-yl]methyl]cyclopropanamine
CID 60842321
5-(4-bromophenyl)-2-(4-ethoxyphenyl)-1H-imidazole
CID 174408682
1-[5-(4-ethoxyphenyl)-1H-imidazol-2-yl]-2-methylpropan-1-amine
CID 43651379
5-[5-(4-ethoxyphenyl)-1H-imidazol-2-yl]-2-(methoxymethyl)pyrimidine
CID 50980448
3-[5-[4-(difluoromethoxy)phenyl]-1H-imidazol-2-yl]-N-methylpropan-1-amine
CID 60841557
3-[5-(4-ethoxyphenyl)-1H-imidazol-2-yl]phenol
CID 50980518
diethyl-[4-(2-heptadecyl-1H-imidazol-5-yl)phenoxy]alumane
CID 87933315
2-[5-(4-ethoxy-3-fluorophenyl)-1H-imidazol-2-yl]-N-methylethanamine
CID 95469456
N-[2-[5-[4-(difluoromethoxy)phenyl]-1H-imidazol-2-yl]ethyl]propan-2-amine
CID 60852920

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-(4-ethoxyphenyl)-1H-imidazole?
The IUPAC name of 2-(2-chloroethyl)-5-(4-ethoxyphenyl)-1H-imidazole (CID 116878190) is 2-(2-chloroethyl)-5-(4-ethoxyphenyl)-1H-imidazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-(4-ethoxyphenyl)-1H-imidazole?
The canonical SMILES for 2-(2-chloroethyl)-5-(4-ethoxyphenyl)-1H-imidazole is CCOc1ccc(-c2cnc(CCCl)[nH]2)cc1.
What is the InChIKey of 2-(2-chloroethyl)-5-(4-ethoxyphenyl)-1H-imidazole?
The InChIKey is YOXURINOHDXMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-2-17-11-5-3-10(4-6-11)12-9-15-13(16-12)7-8-14/h3-6,9H,2,7-8H2,1H3,(H,15,16).
What are the key properties of 2-(2-chloroethyl)-5-(4-ethoxyphenyl)-1H-imidazole?
2-(2-chloroethyl)-5-(4-ethoxyphenyl)-1H-imidazole has a molecular weight of 250.73 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-(4-ethoxyphenyl)-1H-imidazole is sourced from PubChem (CID 116878190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).