1-butyl-2-[7-(2-chloro-4-methoxyphenoxy)heptyl]imidazole

C21H31ClN2O2 — CID 19378818

IUPAC1-butyl-2-[7-(2-chloro-4-methoxyphenoxy)heptyl]imidazole
SMILESCCCCn1ccnc1CCCCCCCOc1ccc(OC)cc1Cl
InChIInChI=1S/C21H31ClN2O2/c1-3-4-14-24-15-13-23-21(24)10-8-6-5-7-9-16-26-20-12-11-18(25-2)17-19(20)22/h11-13,15,17H,3-10,14,16H2,1-2H3
InChIKeyBJFMGRJXOFWSQO-UHFFFAOYSA-N
MW378.94 g/mol
LogP5.92
Rot. Bonds13

About 1-butyl-2-[7-(2-chloro-4-methoxyphenoxy)heptyl]imidazole

1-butyl-2-[7-(2-chloro-4-methoxyphenoxy)heptyl]imidazole (PubChem CID 19378818) has the molecular formula C21H31ClN2O2 and a molecular weight of 378.94 g/mol. Its IUPAC name is 1-butyl-2-[7-(2-chloro-4-methoxyphenoxy)heptyl]imidazole.

Molecular Properties

Compound Name1-butyl-2-[7-(2-chloro-4-methoxyphenoxy)heptyl]imidazole
PubChem CID19378818
Molecular FormulaC21H31ClN2O2
Molecular Weight378.94 g/mol
Exact Mass378.21
IUPAC Name1-butyl-2-[7-(2-chloro-4-methoxyphenoxy)heptyl]imidazole
SMILESCCCCn1ccnc1CCCCCCCOc1ccc(OC)cc1Cl
InChIInChI=1S/C21H31ClN2O2/c1-3-4-14-24-15-13-23-21(24)10-8-6-5-7-9-16-26-20-12-11-18(25-2)17-19(20)22/h11-13,15,17H,3-10,14,16H2,1-2H3
InChIKeyBJFMGRJXOFWSQO-UHFFFAOYSA-N
XLogP5.92
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.94
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[6-(2-chloro-4-methoxyphenoxy)hexyl]imidazol-2-yl]methanol
CID 19378825
1-[7-(2-chloro-4-methoxyphenoxy)heptyl]imidazole
CID 19378833
1-[5-(2-chloro-4-methoxyphenoxy)pentyl]imidazole
CID 18921807
1,2-di(pentadecyl)imidazole
CID 69388452
2-[7-(2-chloro-4-methoxyphenoxy)heptyl]-1H-imidazole
CID 18921827
1-[6-(2-chloro-4-methoxyphenoxy)hexyl]pyrrolidine
CID 18921937
4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1H-pyrazole
CID 6482601
3-chloro-4-propoxy-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 62955275
3-(1-butylimidazol-2-yl)-N,N-bis[3-(1-butylimidazol-2-yl)propyl]propan-1-amine
CID 140833527
2-butyl-1-(3-propan-2-yloxypropyl)imidazole
CID 57089790
2-(2-chloro-4-methoxyphenoxy)ethanamine;hydrochloride
CID 171150550
2-acetyl-9-(2-chloro-4-methoxyphenoxy)nonanoic acid
CID 70611457

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[7-(2-chloro-4-methoxyphenoxy)heptyl]imidazole?
The IUPAC name of 1-butyl-2-[7-(2-chloro-4-methoxyphenoxy)heptyl]imidazole (CID 19378818) is 1-butyl-2-[7-(2-chloro-4-methoxyphenoxy)heptyl]imidazole.
What is the SMILES notation for 1-butyl-2-[7-(2-chloro-4-methoxyphenoxy)heptyl]imidazole?
The canonical SMILES for 1-butyl-2-[7-(2-chloro-4-methoxyphenoxy)heptyl]imidazole is CCCCn1ccnc1CCCCCCCOc1ccc(OC)cc1Cl.
What is the InChIKey of 1-butyl-2-[7-(2-chloro-4-methoxyphenoxy)heptyl]imidazole?
The InChIKey is BJFMGRJXOFWSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O2/c1-3-4-14-24-15-13-23-21(24)10-8-6-5-7-9-16-26-20-12-11-18(25-2)17-19(20)22/h11-13,15,17H,3-10,14,16H2,1-2H3.
What are the key properties of 1-butyl-2-[7-(2-chloro-4-methoxyphenoxy)heptyl]imidazole?
1-butyl-2-[7-(2-chloro-4-methoxyphenoxy)heptyl]imidazole has a molecular weight of 378.94 g/mol, XLogP of 5.92, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[7-(2-chloro-4-methoxyphenoxy)heptyl]imidazole is sourced from PubChem (CID 19378818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).