1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]benzimidazole;oxalic acid

C19H18BrClN2O6 — CID 2965818

IUPAC1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]benzimidazole;oxalic acid
SMILESClc1cc(Br)ccc1OCCOCCn1cnc2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C17H16BrClN2O2.C2H2O4/c18-13-5-6-17(14(19)11-13)23-10-9-22-8-7-21-12-20-15-3-1-2-4-16(15)21;3-1(4)2(5)6/h1-6,11-12H,7-10H2;(H,3,4)(H,5,6)
InChIKeyNNHNACUSLATXHB-UHFFFAOYSA-N
MW485.72 g/mol
LogP3.70
Rot. Bonds7

About 1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]benzimidazole;oxalic acid

1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]benzimidazole;oxalic acid (PubChem CID 2965818) has the molecular formula C19H18BrClN2O6 and a molecular weight of 485.72 g/mol. Its IUPAC name is 1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]benzimidazole;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]benzimidazole;oxalic acid
PubChem CID2965818
Molecular FormulaC19H18BrClN2O6
Molecular Weight485.72 g/mol
Exact Mass484.00
IUPAC Name1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]benzimidazole;oxalic acid
SMILESClc1cc(Br)ccc1OCCOCCn1cnc2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C17H16BrClN2O2.C2H2O4/c18-13-5-6-17(14(19)11-13)23-10-9-22-8-7-21-12-20-15-3-1-2-4-16(15)21;3-1(4)2(5)6/h1-6,11-12H,7-10H2;(H,3,4)(H,5,6)
InChIKeyNNHNACUSLATXHB-UHFFFAOYSA-N
XLogP3.70
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.72
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-bromo-2-chlorophenoxy)ethyl]benzimidazole
CID 1262324
1-[2-[2-(2-nitrophenoxy)ethoxy]ethyl]benzimidazole;oxalic acid
CID 2965855
1-[2-(3-bromophenoxy)ethyl]benzimidazole;oxalic acid
CID 2966083
1-[2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethyl]benzimidazole
CID 2871878
1-[2-[2-(benzimidazol-1-yl)ethoxy]ethyl]benzimidazole
CID 5190432
1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole;oxalic acid
CID 2949443
2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethyl methyl carbonate
CID 58743695
1-[4-(4-bromo-2-chlorophenoxy)butyl]pyrrolidine;oxalic acid
CID 2923768
1-[3-(4-bromo-2-chlorophenoxy)propyl]piperidine;oxalic acid
CID 2924033
4-bromo-2-chloro-1-(2-phenylmethoxyethoxy)benzene
CID 22503230
1-[4-(2-bromophenoxy)butyl]benzimidazole;hydrochloride
CID 2965821
N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid
CID 2935175

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]benzimidazole;oxalic acid?
The IUPAC name of 1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]benzimidazole;oxalic acid (CID 2965818) is 1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]benzimidazole;oxalic acid.
What is the SMILES notation for 1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]benzimidazole;oxalic acid?
The canonical SMILES for 1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]benzimidazole;oxalic acid is Clc1cc(Br)ccc1OCCOCCn1cnc2ccccc21.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]benzimidazole;oxalic acid?
The InChIKey is NNHNACUSLATXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2O2.C2H2O4/c18-13-5-6-17(14(19)11-13)23-10-9-22-8-7-21-12-20-15-3-1-2-4-16(15)21;3-1(4)2(5)6/h1-6,11-12H,7-10H2;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]benzimidazole;oxalic acid?
1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]benzimidazole;oxalic acid has a molecular weight of 485.72 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]benzimidazole;oxalic acid is sourced from PubChem (CID 2965818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).