1-[1-chloro-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(4-chlorophenyl)ethyl]imidazole;nitric acid

C20H16Cl3N3O4S — CID 67617579

IUPAC1-[1-chloro-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(4-chlorophenyl)ethyl]imidazole;nitric acid
SMILESClc1ccc(C(OCc2csc3c(Cl)cccc23)C(Cl)n2ccnc2)cc1.O=[N+]([O-])O
InChIInChI=1S/C20H15Cl3N2OS.HNO3/c21-15-6-4-13(5-7-15)18(20(23)25-9-8-24-12-25)26-10-14-11-27-19-16(14)2-1-3-17(19)22;2-1(3)4/h1-9,11-12,18,20H,10H2;(H,2,3,4)
InChIKeyWQOINUMMQHOZOA-UHFFFAOYSA-N
MW500.79 g/mol
LogP6.75
Rot. Bonds6

About 1-[1-chloro-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(4-chlorophenyl)ethyl]imidazole;nitric acid

1-[1-chloro-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(4-chlorophenyl)ethyl]imidazole;nitric acid (PubChem CID 67617579) has the molecular formula C20H16Cl3N3O4S and a molecular weight of 500.79 g/mol. Its IUPAC name is 1-[1-chloro-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(4-chlorophenyl)ethyl]imidazole;nitric acid.

Molecular Properties

Compound Name1-[1-chloro-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(4-chlorophenyl)ethyl]imidazole;nitric acid
PubChem CID67617579
Molecular FormulaC20H16Cl3N3O4S
Molecular Weight500.79 g/mol
Exact Mass498.99
IUPAC Name1-[1-chloro-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(4-chlorophenyl)ethyl]imidazole;nitric acid
SMILESClc1ccc(C(OCc2csc3c(Cl)cccc23)C(Cl)n2ccnc2)cc1.O=[N+]([O-])O
InChIInChI=1S/C20H15Cl3N2OS.HNO3/c21-15-6-4-13(5-7-15)18(20(23)25-9-8-24-12-25)26-10-14-11-27-19-16(14)2-1-3-17(19)22;2-1(3)4/h1-9,11-12,18,20H,10H2;(H,2,3,4)
InChIKeyWQOINUMMQHOZOA-UHFFFAOYSA-N
XLogP6.75
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.79
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[1-chloro-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(4-chlorophenyl)ethyl]imidazole;nitric acid?
The IUPAC name of 1-[1-chloro-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(4-chlorophenyl)ethyl]imidazole;nitric acid (CID 67617579) is 1-[1-chloro-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(4-chlorophenyl)ethyl]imidazole;nitric acid.
What is the SMILES notation for 1-[1-chloro-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(4-chlorophenyl)ethyl]imidazole;nitric acid?
The canonical SMILES for 1-[1-chloro-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(4-chlorophenyl)ethyl]imidazole;nitric acid is Clc1ccc(C(OCc2csc3c(Cl)cccc23)C(Cl)n2ccnc2)cc1.O=[N+]([O-])O.
What is the InChIKey of 1-[1-chloro-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(4-chlorophenyl)ethyl]imidazole;nitric acid?
The InChIKey is WQOINUMMQHOZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3N2OS.HNO3/c21-15-6-4-13(5-7-15)18(20(23)25-9-8-24-12-25)26-10-14-11-27-19-16(14)2-1-3-17(19)22;2-1(3)4/h1-9,11-12,18,20H,10H2;(H,2,3,4).
What are the key properties of 1-[1-chloro-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(4-chlorophenyl)ethyl]imidazole;nitric acid?
1-[1-chloro-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(4-chlorophenyl)ethyl]imidazole;nitric acid has a molecular weight of 500.79 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(4-chlorophenyl)ethyl]imidazole;nitric acid is sourced from PubChem (CID 67617579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).