1-[1-chloro-2-(4-chlorophenyl)-1-(phenoxymethoxy)ethyl]imidazole;nitric acid

C18H17Cl2N3O5 — CID 70604268

IUPAC1-[1-chloro-2-(4-chlorophenyl)-1-(phenoxymethoxy)ethyl]imidazole;nitric acid
SMILESClc1ccc(CC(Cl)(OCOc2ccccc2)n2ccnc2)cc1.O=[N+]([O-])O
InChIInChI=1S/C18H16Cl2N2O2.HNO3/c19-16-8-6-15(7-9-16)12-18(20,22-11-10-21-13-22)24-14-23-17-4-2-1-3-5-17;2-1(3)4/h1-11,13H,12,14H2;(H,2,3,4)
InChIKeyMWZKIQICGJOEEJ-UHFFFAOYSA-N
MW426.26 g/mol
LogP4.33
Rot. Bonds7

About 1-[1-chloro-2-(4-chlorophenyl)-1-(phenoxymethoxy)ethyl]imidazole;nitric acid

1-[1-chloro-2-(4-chlorophenyl)-1-(phenoxymethoxy)ethyl]imidazole;nitric acid (PubChem CID 70604268) has the molecular formula C18H17Cl2N3O5 and a molecular weight of 426.26 g/mol. Its IUPAC name is 1-[1-chloro-2-(4-chlorophenyl)-1-(phenoxymethoxy)ethyl]imidazole;nitric acid.

Molecular Properties

Compound Name1-[1-chloro-2-(4-chlorophenyl)-1-(phenoxymethoxy)ethyl]imidazole;nitric acid
PubChem CID70604268
Molecular FormulaC18H17Cl2N3O5
Molecular Weight426.26 g/mol
Exact Mass425.05
IUPAC Name1-[1-chloro-2-(4-chlorophenyl)-1-(phenoxymethoxy)ethyl]imidazole;nitric acid
SMILESClc1ccc(CC(Cl)(OCOc2ccccc2)n2ccnc2)cc1.O=[N+]([O-])O
InChIInChI=1S/C18H16Cl2N2O2.HNO3/c19-16-8-6-15(7-9-16)12-18(20,22-11-10-21-13-22)24-14-23-17-4-2-1-3-5-17;2-1(3)4/h1-11,13H,12,14H2;(H,2,3,4)
InChIKeyMWZKIQICGJOEEJ-UHFFFAOYSA-N
XLogP4.33
TPSA99.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-chloro-2-(4-chlorophenyl)-1-[(4-chlorophenyl)methylsulfanylmethoxy]ethyl]imidazole;nitric acid
CID 70604132
1-[1-chloro-2-(4-chlorophenyl)-1-[(4-chlorophenyl)methoxy]ethyl]imidazole
CID 69082730
1-chloro-2-(4-chlorophenyl)-1-imidazol-1-ylethanol
CID 70530603
[(2R)-2-imidazol-1-yl-1-phenoxypropan-2-yl] 4-chlorobenzoate
CID 67228477
1-(4-chlorophenyl)-3-imidazol-1-yl-2-(4-methoxyphenyl)propan-2-ol;nitric acid
CID 70550149
1-[3-(4-chlorophenoxy)-2-[(3,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid
CID 70638827
[(E)-1-(4-chlorophenyl)-3-imidazol-1-yl-2-phenylprop-1-enyl] nitrate
CID 22800050
2-(2-chlorophenyl)-2-(4-chlorophenyl)-3-imidazol-1-ylpropanenitrile;nitric acid
CID 173443390
1-[(4-chlorophenyl)-(3-methoxyphenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazole
CID 69499485
1-[4-(4-chlorophenyl)-2-(2,3-dichlorophenyl)sulfanylbutyl]imidazole;nitric acid
CID 57345777
1-[2-(2,4-dichlorophenyl)-2-[(4-phenylphenyl)methoxy]ethyl]imidazole;nitric acid
CID 70595520
1-[2-[2-(4-chlorophenoxy)ethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
CID 3054932

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(4-chlorophenyl)-1-(phenoxymethoxy)ethyl]imidazole;nitric acid?
The IUPAC name of 1-[1-chloro-2-(4-chlorophenyl)-1-(phenoxymethoxy)ethyl]imidazole;nitric acid (CID 70604268) is 1-[1-chloro-2-(4-chlorophenyl)-1-(phenoxymethoxy)ethyl]imidazole;nitric acid.
What is the SMILES notation for 1-[1-chloro-2-(4-chlorophenyl)-1-(phenoxymethoxy)ethyl]imidazole;nitric acid?
The canonical SMILES for 1-[1-chloro-2-(4-chlorophenyl)-1-(phenoxymethoxy)ethyl]imidazole;nitric acid is Clc1ccc(CC(Cl)(OCOc2ccccc2)n2ccnc2)cc1.O=[N+]([O-])O.
What is the InChIKey of 1-[1-chloro-2-(4-chlorophenyl)-1-(phenoxymethoxy)ethyl]imidazole;nitric acid?
The InChIKey is MWZKIQICGJOEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O2.HNO3/c19-16-8-6-15(7-9-16)12-18(20,22-11-10-21-13-22)24-14-23-17-4-2-1-3-5-17;2-1(3)4/h1-11,13H,12,14H2;(H,2,3,4).
What are the key properties of 1-[1-chloro-2-(4-chlorophenyl)-1-(phenoxymethoxy)ethyl]imidazole;nitric acid?
1-[1-chloro-2-(4-chlorophenyl)-1-(phenoxymethoxy)ethyl]imidazole;nitric acid has a molecular weight of 426.26 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-2-(4-chlorophenyl)-1-(phenoxymethoxy)ethyl]imidazole;nitric acid is sourced from PubChem (CID 70604268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).