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

C15H16BrClN2O5 — CID 2923075

IUPAC1-[4-(4-bromo-2-chlorophenoxy)butyl]imidazole;oxalic acid
SMILESClc1cc(Br)ccc1OCCCCn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C13H14BrClN2O.C2H2O4/c14-11-3-4-13(12(15)9-11)18-8-2-1-6-17-7-5-16-10-17;3-1(4)2(5)6/h3-5,7,9-10H,1-2,6,8H2;(H,3,4)(H,5,6)
InChIKeyRYCYOIFSEHBBIS-UHFFFAOYSA-N
MW419.66 g/mol
LogP3.31
Rot. Bonds6

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

1-[4-(4-bromo-2-chlorophenoxy)butyl]imidazole;oxalic acid (PubChem CID 2923075) has the molecular formula C15H16BrClN2O5 and a molecular weight of 419.66 g/mol. Its IUPAC name is 1-[4-(4-bromo-2-chlorophenoxy)butyl]imidazole;oxalic acid.

Molecular Properties

Compound Name1-[4-(4-bromo-2-chlorophenoxy)butyl]imidazole;oxalic acid
PubChem CID2923075
Molecular FormulaC15H16BrClN2O5
Molecular Weight419.66 g/mol
Exact Mass417.99
IUPAC Name1-[4-(4-bromo-2-chlorophenoxy)butyl]imidazole;oxalic acid
SMILESClc1cc(Br)ccc1OCCCCn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C13H14BrClN2O.C2H2O4/c14-11-3-4-13(12(15)9-11)18-8-2-1-6-17-7-5-16-10-17;3-1(4)2(5)6/h3-5,7,9-10H,1-2,6,8H2;(H,3,4)(H,5,6)
InChIKeyRYCYOIFSEHBBIS-UHFFFAOYSA-N
XLogP3.31
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.66
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(4-bromo-2-chlorophenoxy)butyl]imidazole;oxalic acid?
The IUPAC name of 1-[4-(4-bromo-2-chlorophenoxy)butyl]imidazole;oxalic acid (CID 2923075) is 1-[4-(4-bromo-2-chlorophenoxy)butyl]imidazole;oxalic acid.
What is the SMILES notation for 1-[4-(4-bromo-2-chlorophenoxy)butyl]imidazole;oxalic acid?
The canonical SMILES for 1-[4-(4-bromo-2-chlorophenoxy)butyl]imidazole;oxalic acid is Clc1cc(Br)ccc1OCCCCn1ccnc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(4-bromo-2-chlorophenoxy)butyl]imidazole;oxalic acid?
The InChIKey is RYCYOIFSEHBBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O.C2H2O4/c14-11-3-4-13(12(15)9-11)18-8-2-1-6-17-7-5-16-10-17;3-1(4)2(5)6/h3-5,7,9-10H,1-2,6,8H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(4-bromo-2-chlorophenoxy)butyl]imidazole;oxalic acid?
1-[4-(4-bromo-2-chlorophenoxy)butyl]imidazole;oxalic acid has a molecular weight of 419.66 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-2-chlorophenoxy)butyl]imidazole;oxalic acid is sourced from PubChem (CID 2923075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).