[2-butoxy-2-(2,4-dichlorophenyl)-1-imidazol-1-ylethyl] nitrate

C15H17Cl2N3O4 — CID 173429455

IUPAC[2-butoxy-2-(2,4-dichlorophenyl)-1-imidazol-1-ylethyl] nitrate
SMILESCCCCOC(c1ccc(Cl)cc1Cl)C(O[N+](=O)[O-])n1ccnc1
InChIInChI=1S/C15H17Cl2N3O4/c1-2-3-8-23-14(12-5-4-11(16)9-13(12)17)15(24-20(21)22)19-7-6-18-10-19/h4-7,9-10,14-15H,2-3,8H2,1H3
InChIKeyYOFFNPZPNJMZPA-UHFFFAOYSA-N
MW374.22 g/mol
LogP4.45
Rot. Bonds9

About [2-butoxy-2-(2,4-dichlorophenyl)-1-imidazol-1-ylethyl] nitrate

[2-butoxy-2-(2,4-dichlorophenyl)-1-imidazol-1-ylethyl] nitrate (PubChem CID 173429455) has the molecular formula C15H17Cl2N3O4 and a molecular weight of 374.22 g/mol. Its IUPAC name is [2-butoxy-2-(2,4-dichlorophenyl)-1-imidazol-1-ylethyl] nitrate.

Molecular Properties

Compound Name[2-butoxy-2-(2,4-dichlorophenyl)-1-imidazol-1-ylethyl] nitrate
PubChem CID173429455
Molecular FormulaC15H17Cl2N3O4
Molecular Weight374.22 g/mol
Exact Mass373.06
IUPAC Name[2-butoxy-2-(2,4-dichlorophenyl)-1-imidazol-1-ylethyl] nitrate
SMILESCCCCOC(c1ccc(Cl)cc1Cl)C(O[N+](=O)[O-])n1ccnc1
InChIInChI=1S/C15H17Cl2N3O4/c1-2-3-8-23-14(12-5-4-11(16)9-13(12)17)15(24-20(21)22)19-7-6-18-10-19/h4-7,9-10,14-15H,2-3,8H2,1H3
InChIKeyYOFFNPZPNJMZPA-UHFFFAOYSA-N
XLogP4.45
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-[2-butoxy-2-(2,4-dichlorophenyl)ethoxy]ethenyl]imidazole;nitric acid
CID 161064059
1-[2-[4-(4-chlorophenoxy)butoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
CID 3054941
1-[2-[2-(4-chlorophenoxy)ethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
CID 3054932
1-[2-(2,4-dichlorophenyl)-2-hexoxyethyl]-1,2,4-triazole;nitric acid
CID 70453675
1-[(Z)-2-butoxy-2-(2,4-dichlorophenyl)ethenyl]imidazole;nitric acid
CID 3038103
ethyl 6-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]hexanoate
CID 139779356
1-[1-(2,4-dichlorophenyl)-2-[2-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]ethyl]imidazole
CID 139707946
1-[(1R)-1-(2,4-dichlorophenyl)-2-[(2R)-2-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]ethyl]imidazole
CID 166732164
4-[3-(4-butoxyphenoxy)propyl]morpholine;1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;nitric acid
CID 11643484
1-[1-[2-[(2,4-dichlorophenyl)methoxy]phenyl]butyl]imidazole;nitric acid
CID 71397350
1-[2-[2-(4-bromophenoxy)ethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
CID 24838966
1-[2-[3-(4-chlorophenoxy)propoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
CID 3054320

Frequently Asked Questions

What is the IUPAC name of [2-butoxy-2-(2,4-dichlorophenyl)-1-imidazol-1-ylethyl] nitrate?
The IUPAC name of [2-butoxy-2-(2,4-dichlorophenyl)-1-imidazol-1-ylethyl] nitrate (CID 173429455) is [2-butoxy-2-(2,4-dichlorophenyl)-1-imidazol-1-ylethyl] nitrate.
What is the SMILES notation for [2-butoxy-2-(2,4-dichlorophenyl)-1-imidazol-1-ylethyl] nitrate?
The canonical SMILES for [2-butoxy-2-(2,4-dichlorophenyl)-1-imidazol-1-ylethyl] nitrate is CCCCOC(c1ccc(Cl)cc1Cl)C(O[N+](=O)[O-])n1ccnc1.
What is the InChIKey of [2-butoxy-2-(2,4-dichlorophenyl)-1-imidazol-1-ylethyl] nitrate?
The InChIKey is YOFFNPZPNJMZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3O4/c1-2-3-8-23-14(12-5-4-11(16)9-13(12)17)15(24-20(21)22)19-7-6-18-10-19/h4-7,9-10,14-15H,2-3,8H2,1H3.
What are the key properties of [2-butoxy-2-(2,4-dichlorophenyl)-1-imidazol-1-ylethyl] nitrate?
[2-butoxy-2-(2,4-dichlorophenyl)-1-imidazol-1-ylethyl] nitrate has a molecular weight of 374.22 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butoxy-2-(2,4-dichlorophenyl)-1-imidazol-1-ylethyl] nitrate is sourced from PubChem (CID 173429455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).