1-[2-[(4-chlorophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethenyl]imidazole;nitric acid

C18H14Cl3N3O4S — CID 70582230

IUPAC1-[2-[(4-chlorophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethenyl]imidazole;nitric acid
SMILESClc1ccc(SCOC(=Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O
InChIInChI=1S/C18H13Cl3N2OS.HNO3/c19-13-1-4-15(5-2-13)25-12-24-18(10-23-8-7-22-11-23)16-6-3-14(20)9-17(16)21;2-1(3)4/h1-11H,12H2;(H,2,3,4)
InChIKeyMEGNJNFUCGMZCR-UHFFFAOYSA-N
MW474.75 g/mol
LogP6.22
Rot. Bonds6

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

1-[2-[(4-chlorophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethenyl]imidazole;nitric acid (PubChem CID 70582230) has the molecular formula C18H14Cl3N3O4S and a molecular weight of 474.75 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethenyl]imidazole;nitric acid.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethenyl]imidazole;nitric acid
PubChem CID70582230
Molecular FormulaC18H14Cl3N3O4S
Molecular Weight474.75 g/mol
Exact Mass472.98
IUPAC Name1-[2-[(4-chlorophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethenyl]imidazole;nitric acid
SMILESClc1ccc(SCOC(=Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O
InChIInChI=1S/C18H13Cl3N2OS.HNO3/c19-13-1-4-15(5-2-13)25-12-24-18(10-23-8-7-22-11-23)16-6-3-14(20)9-17(16)21;2-1(3)4/h1-11H,12H2;(H,2,3,4)
InChIKeyMEGNJNFUCGMZCR-UHFFFAOYSA-N
XLogP6.22
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.75
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-[(Z)-2-butoxy-2-(2,4-dichlorophenyl)ethenyl]imidazole;nitric acid
CID 3038103
1-[(E)-2-[2-(4-chlorophenoxy)ethoxy]-2-(2,4-dichlorophenyl)ethenyl]imidazole
CID 3033986
1-[(Z)-2-[2-(4-chlorophenoxy)ethoxy]-2-(2,4-dichlorophenyl)ethenyl]imidazole
CID 10250981
1-[2-(2,4-dichlorophenyl)-3,3-dimethylbut-1-enyl]imidazole;nitric acid
CID 70462656
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenyl] 4-chlorobenzoate
CID 4991198
5-chloro-2-[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethenoxy]ethylsulfanyl]pyridine
CID 54056354
1-[2-[(2-chlorophenoxy)methoxy]-2-(2,4-dichlorophenyl)ethenyl]imidazole
CID 54027975
1-[3-[(4-chlorophenyl)sulfanylmethoxy]-3-(2,4-dichlorophenyl)propyl]imidazole;nitric acid
CID 70603911
[2-(2,4-dichlorophenyl)-3-imidazol-1-ylprop-2-enyl]sulfanylmethanol
CID 70583033
1-[2-[2-[(5-bromothiophen-2-yl)methoxy]ethoxy]-2-(2,4-dichlorophenyl)ethenyl]imidazole
CID 54273671
1-[(E)-2-(2,4-dichlorophenyl)-3,3-dimethylbut-1-enyl]imidazole
CID 70462372
1-[(E)-2-(2,4-dichlorophenyl)oct-1-enyl]imidazole
CID 70462354

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethenyl]imidazole;nitric acid?
The IUPAC name of 1-[2-[(4-chlorophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethenyl]imidazole;nitric acid (CID 70582230) is 1-[2-[(4-chlorophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethenyl]imidazole;nitric acid.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethenyl]imidazole;nitric acid?
The canonical SMILES for 1-[2-[(4-chlorophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethenyl]imidazole;nitric acid is Clc1ccc(SCOC(=Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O.
What is the InChIKey of 1-[2-[(4-chlorophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethenyl]imidazole;nitric acid?
The InChIKey is MEGNJNFUCGMZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3N2OS.HNO3/c19-13-1-4-15(5-2-13)25-12-24-18(10-23-8-7-22-11-23)16-6-3-14(20)9-17(16)21;2-1(3)4/h1-11H,12H2;(H,2,3,4).
What are the key properties of 1-[2-[(4-chlorophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethenyl]imidazole;nitric acid?
1-[2-[(4-chlorophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethenyl]imidazole;nitric acid has a molecular weight of 474.75 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethenyl]imidazole;nitric acid is sourced from PubChem (CID 70582230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).