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

C15H16BrClN2O6 — CID 2923525

IUPAC1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]imidazole;oxalic acid
SMILESClc1ccc(OCCOCCn2ccnc2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C13H14BrClN2O2.C2H2O4/c14-12-9-11(15)1-2-13(12)19-8-7-18-6-5-17-4-3-16-10-17;3-1(4)2(5)6/h1-4,9-10H,5-8H2;(H,3,4)(H,5,6)
InChIKeyYNXWTIIVFPFUNS-UHFFFAOYSA-N
MW435.66 g/mol
LogP2.55
Rot. Bonds7

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

1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]imidazole;oxalic acid (PubChem CID 2923525) has the molecular formula C15H16BrClN2O6 and a molecular weight of 435.66 g/mol. Its IUPAC name is 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]imidazole;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]imidazole;oxalic acid
PubChem CID2923525
Molecular FormulaC15H16BrClN2O6
Molecular Weight435.66 g/mol
Exact Mass433.99
IUPAC Name1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]imidazole;oxalic acid
SMILESClc1ccc(OCCOCCn2ccnc2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C13H14BrClN2O2.C2H2O4/c14-12-9-11(15)1-2-13(12)19-8-7-18-6-5-17-4-3-16-10-17;3-1(4)2(5)6/h1-4,9-10H,5-8H2;(H,3,4)(H,5,6)
InChIKeyYNXWTIIVFPFUNS-UHFFFAOYSA-N
XLogP2.55
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.66
LogP ≤ 52.55
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]imidazole;oxalic acid?
The IUPAC name of 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]imidazole;oxalic acid (CID 2923525) is 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]imidazole;oxalic acid.
What is the SMILES notation for 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]imidazole;oxalic acid?
The canonical SMILES for 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]imidazole;oxalic acid is Clc1ccc(OCCOCCn2ccnc2)c(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]imidazole;oxalic acid?
The InChIKey is YNXWTIIVFPFUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O2.C2H2O4/c14-12-9-11(15)1-2-13(12)19-8-7-18-6-5-17-4-3-16-10-17;3-1(4)2(5)6/h1-4,9-10H,5-8H2;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]imidazole;oxalic acid?
1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]imidazole;oxalic acid has a molecular weight of 435.66 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]imidazole;oxalic acid is sourced from PubChem (CID 2923525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).