1-[[2-(2,4-dichlorophenyl)-4-[(4-nitrophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid

C21H20Cl2N4O7S — CID 88723666

IUPAC1-[[2-(2,4-dichlorophenyl)-4-[(4-nitrophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
SMILESO=[N+]([O-])O.O=[N+]([O-])c1ccc(CSCC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1
InChIInChI=1S/C21H19Cl2N3O4S.HNO3/c22-16-3-6-19(20(23)9-16)21(13-25-8-7-24-14-25)29-10-18(30-21)12-31-11-15-1-4-17(5-2-15)26(27)28;2-1(3)4/h1-9,14,18H,10-13H2;(H,2,3,4)
InChIKeyRRXLPKGROLHCEK-UHFFFAOYSA-N
MW543.39 g/mol
LogP4.95
Rot. Bonds8

About 1-[[2-(2,4-dichlorophenyl)-4-[(4-nitrophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid

1-[[2-(2,4-dichlorophenyl)-4-[(4-nitrophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid (PubChem CID 88723666) has the molecular formula C21H20Cl2N4O7S and a molecular weight of 543.39 g/mol. Its IUPAC name is 1-[[2-(2,4-dichlorophenyl)-4-[(4-nitrophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid.

Molecular Properties

Compound Name1-[[2-(2,4-dichlorophenyl)-4-[(4-nitrophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
PubChem CID88723666
Molecular FormulaC21H20Cl2N4O7S
Molecular Weight543.39 g/mol
Exact Mass542.04
IUPAC Name1-[[2-(2,4-dichlorophenyl)-4-[(4-nitrophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
SMILESO=[N+]([O-])O.O=[N+]([O-])c1ccc(CSCC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1
InChIInChI=1S/C21H19Cl2N3O4S.HNO3/c22-16-3-6-19(20(23)9-16)21(13-25-8-7-24-14-25)29-10-18(30-21)12-31-11-15-1-4-17(5-2-15)26(27)28;2-1(3)4/h1-9,14,18H,10-13H2;(H,2,3,4)
InChIKeyRRXLPKGROLHCEK-UHFFFAOYSA-N
XLogP4.95
TPSA142.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.39
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 70588683
1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 13388842
1-[[2-(2,4-dichlorophenyl)-4-[(3,5-dimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid;hydrate
CID 70588713
[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 794639
[(2S,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 794641
2-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanol
CID 13368471
[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid
CID 123132413
4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline;dihydrochloride
CID 70508334
4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-nitroaniline
CID 54010959
5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-methylimidazole;bis(nitric acid)
CID 88750870
1-[4-[4-[2-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethyl]phenyl]piperazin-1-yl]ethanone
CID 54320612
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54343351

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,4-dichlorophenyl)-4-[(4-nitrophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid?
The IUPAC name of 1-[[2-(2,4-dichlorophenyl)-4-[(4-nitrophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid (CID 88723666) is 1-[[2-(2,4-dichlorophenyl)-4-[(4-nitrophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid.
What is the SMILES notation for 1-[[2-(2,4-dichlorophenyl)-4-[(4-nitrophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid?
The canonical SMILES for 1-[[2-(2,4-dichlorophenyl)-4-[(4-nitrophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid is O=[N+]([O-])O.O=[N+]([O-])c1ccc(CSCC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1.
What is the InChIKey of 1-[[2-(2,4-dichlorophenyl)-4-[(4-nitrophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid?
The InChIKey is RRXLPKGROLHCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O4S.HNO3/c22-16-3-6-19(20(23)9-16)21(13-25-8-7-24-14-25)29-10-18(30-21)12-31-11-15-1-4-17(5-2-15)26(27)28;2-1(3)4/h1-9,14,18H,10-13H2;(H,2,3,4).
What are the key properties of 1-[[2-(2,4-dichlorophenyl)-4-[(4-nitrophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid?
1-[[2-(2,4-dichlorophenyl)-4-[(4-nitrophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid has a molecular weight of 543.39 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-dichlorophenyl)-4-[(4-nitrophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid is sourced from PubChem (CID 88723666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).