1-[1-[2-butoxy-2-(2,4-dichlorophenyl)ethoxy]ethenyl]imidazole;nitric acid

C17H21Cl2N3O5 — CID 161064059

IUPAC1-[1-[2-butoxy-2-(2,4-dichlorophenyl)ethoxy]ethenyl]imidazole;nitric acid
SMILESC=C(OCC(OCCCC)c1ccc(Cl)cc1Cl)n1ccnc1.O=[N+]([O-])O
InChIInChI=1S/C17H20Cl2N2O2.HNO3/c1-3-4-9-22-17(15-6-5-14(18)10-16(15)19)11-23-13(2)21-8-7-20-12-21;2-1(3)4/h5-8,10,12,17H,2-4,9,11H2,1H3;(H,2,3,4)
InChIKeyYLZNAKKRNXQCEN-UHFFFAOYSA-N
MW418.28 g/mol
LogP4.84
Rot. Bonds9

About 1-[1-[2-butoxy-2-(2,4-dichlorophenyl)ethoxy]ethenyl]imidazole;nitric acid

1-[1-[2-butoxy-2-(2,4-dichlorophenyl)ethoxy]ethenyl]imidazole;nitric acid (PubChem CID 161064059) has the molecular formula C17H21Cl2N3O5 and a molecular weight of 418.28 g/mol. Its IUPAC name is 1-[1-[2-butoxy-2-(2,4-dichlorophenyl)ethoxy]ethenyl]imidazole;nitric acid.

Molecular Properties

Compound Name1-[1-[2-butoxy-2-(2,4-dichlorophenyl)ethoxy]ethenyl]imidazole;nitric acid
PubChem CID161064059
Molecular FormulaC17H21Cl2N3O5
Molecular Weight418.28 g/mol
Exact Mass417.09
IUPAC Name1-[1-[2-butoxy-2-(2,4-dichlorophenyl)ethoxy]ethenyl]imidazole;nitric acid
SMILESC=C(OCC(OCCCC)c1ccc(Cl)cc1Cl)n1ccnc1.O=[N+]([O-])O
InChIInChI=1S/C17H20Cl2N2O2.HNO3/c1-3-4-9-22-17(15-6-5-14(18)10-16(15)19)11-23-13(2)21-8-7-20-12-21;2-1(3)4/h5-8,10,12,17H,2-4,9,11H2,1H3;(H,2,3,4)
InChIKeyYLZNAKKRNXQCEN-UHFFFAOYSA-N
XLogP4.84
TPSA99.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[2-[4-(4-chlorophenoxy)butoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
CID 3054941
[2-butoxy-2-(2,4-dichlorophenyl)-1-imidazol-1-ylethyl] nitrate
CID 173429455
1-[2-(2,4-dichlorophenyl)-2-hexoxyethyl]-1,2,4-triazole;nitric acid
CID 70453675
1-[2-[2-(4-chlorophenoxy)ethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
CID 3054932
1-[(Z)-2-butoxy-2-(2,4-dichlorophenyl)ethenyl]imidazole;nitric acid
CID 3038103
1-[2-[2-(4-bromophenoxy)ethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
CID 24838966
4-[3-(4-butoxyphenoxy)propyl]morpholine;1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;nitric acid
CID 11643484
tris(1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole);bis(nitric acid)
CID 173294934
1-[2-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methoxy]ethyl]imidazole;nitric acid
CID 162318190
1-[2-(2,4-dichlorophenyl)-2-(2-methylprop-2-enoxy)ethyl]imidazole
CID 3009144
1-[(Z)-1-(2,4-dichlorophenyl)-1-hexoxyprop-1-en-2-yl]imidazole
CID 70531903
ethyl 6-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]hexanoate
CID 139779356

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-butoxy-2-(2,4-dichlorophenyl)ethoxy]ethenyl]imidazole;nitric acid?
The IUPAC name of 1-[1-[2-butoxy-2-(2,4-dichlorophenyl)ethoxy]ethenyl]imidazole;nitric acid (CID 161064059) is 1-[1-[2-butoxy-2-(2,4-dichlorophenyl)ethoxy]ethenyl]imidazole;nitric acid.
What is the SMILES notation for 1-[1-[2-butoxy-2-(2,4-dichlorophenyl)ethoxy]ethenyl]imidazole;nitric acid?
The canonical SMILES for 1-[1-[2-butoxy-2-(2,4-dichlorophenyl)ethoxy]ethenyl]imidazole;nitric acid is C=C(OCC(OCCCC)c1ccc(Cl)cc1Cl)n1ccnc1.O=[N+]([O-])O.
What is the InChIKey of 1-[1-[2-butoxy-2-(2,4-dichlorophenyl)ethoxy]ethenyl]imidazole;nitric acid?
The InChIKey is YLZNAKKRNXQCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O2.HNO3/c1-3-4-9-22-17(15-6-5-14(18)10-16(15)19)11-23-13(2)21-8-7-20-12-21;2-1(3)4/h5-8,10,12,17H,2-4,9,11H2,1H3;(H,2,3,4).
What are the key properties of 1-[1-[2-butoxy-2-(2,4-dichlorophenyl)ethoxy]ethenyl]imidazole;nitric acid?
1-[1-[2-butoxy-2-(2,4-dichlorophenyl)ethoxy]ethenyl]imidazole;nitric acid has a molecular weight of 418.28 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-butoxy-2-(2,4-dichlorophenyl)ethoxy]ethenyl]imidazole;nitric acid is sourced from PubChem (CID 161064059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).