1-[[2-(2,4-dichlorophenyl)-4-[(3,5-dimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid;hydrate

C22H25Cl2N3O7 — CID 70588713

IUPAC1-[[2-(2,4-dichlorophenyl)-4-[(3,5-dimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid;hydrate
SMILESCc1cc(C)cc(OCC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)c1.O.O=[N+]([O-])O
InChIInChI=1S/C22H22Cl2N2O3.HNO3.H2O/c1-15-7-16(2)9-18(8-15)27-11-19-12-28-22(29-19,13-26-6-5-25-14-26)20-4-3-17(23)10-21(20)24;2-1(3)4;/h3-10,14,19H,11-13H2,1-2H3;(H,2,3,4);1H2
InChIKeyZGNQVSLXGPLABG-UHFFFAOYSA-N
MW514.36 g/mol
LogP3.98
Rot. Bonds6

About 1-[[2-(2,4-dichlorophenyl)-4-[(3,5-dimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid;hydrate

1-[[2-(2,4-dichlorophenyl)-4-[(3,5-dimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid;hydrate (PubChem CID 70588713) has the molecular formula C22H25Cl2N3O7 and a molecular weight of 514.36 g/mol. Its IUPAC name is 1-[[2-(2,4-dichlorophenyl)-4-[(3,5-dimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid;hydrate.

Molecular Properties

Compound Name1-[[2-(2,4-dichlorophenyl)-4-[(3,5-dimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid;hydrate
PubChem CID70588713
Molecular FormulaC22H25Cl2N3O7
Molecular Weight514.36 g/mol
Exact Mass513.11
IUPAC Name1-[[2-(2,4-dichlorophenyl)-4-[(3,5-dimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid;hydrate
SMILESCc1cc(C)cc(OCC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)c1.O.O=[N+]([O-])O
InChIInChI=1S/C22H22Cl2N2O3.HNO3.H2O/c1-15-7-16(2)9-18(8-15)27-11-19-12-28-22(29-19,13-26-6-5-25-14-26)20-4-3-17(23)10-21(20)24;2-1(3)4;/h3-10,14,19H,11-13H2,1-2H3;(H,2,3,4);1H2
InChIKeyZGNQVSLXGPLABG-UHFFFAOYSA-N
XLogP3.98
TPSA140.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.36
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,4-dichlorophenyl)-4-[(3,5-dimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid;hydrate?
The IUPAC name of 1-[[2-(2,4-dichlorophenyl)-4-[(3,5-dimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid;hydrate (CID 70588713) is 1-[[2-(2,4-dichlorophenyl)-4-[(3,5-dimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid;hydrate.
What is the SMILES notation for 1-[[2-(2,4-dichlorophenyl)-4-[(3,5-dimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid;hydrate?
The canonical SMILES for 1-[[2-(2,4-dichlorophenyl)-4-[(3,5-dimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid;hydrate is Cc1cc(C)cc(OCC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)c1.O.O=[N+]([O-])O.
What is the InChIKey of 1-[[2-(2,4-dichlorophenyl)-4-[(3,5-dimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid;hydrate?
The InChIKey is ZGNQVSLXGPLABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O3.HNO3.H2O/c1-15-7-16(2)9-18(8-15)27-11-19-12-28-22(29-19,13-26-6-5-25-14-26)20-4-3-17(23)10-21(20)24;2-1(3)4;/h3-10,14,19H,11-13H2,1-2H3;(H,2,3,4);1H2.
What are the key properties of 1-[[2-(2,4-dichlorophenyl)-4-[(3,5-dimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid;hydrate?
1-[[2-(2,4-dichlorophenyl)-4-[(3,5-dimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid;hydrate has a molecular weight of 514.36 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-dichlorophenyl)-4-[(3,5-dimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid;hydrate is sourced from PubChem (CID 70588713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).