1-[3-(2-chloro-6-methylphenoxy)propyl]imidazole;oxalic acid

C15H17ClN2O5 — CID 2851153

IUPAC1-[3-(2-chloro-6-methylphenoxy)propyl]imidazole;oxalic acid
SMILESCc1cccc(Cl)c1OCCCn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C13H15ClN2O.C2H2O4/c1-11-4-2-5-12(14)13(11)17-9-3-7-16-8-6-15-10-16;3-1(4)2(5)6/h2,4-6,8,10H,3,7,9H2,1H3;(H,3,4)(H,5,6)
InChIKeyXYPYXFVAIQPLCC-UHFFFAOYSA-N
MW340.76 g/mol
LogP2.47
Rot. Bonds5

About 1-[3-(2-chloro-6-methylphenoxy)propyl]imidazole;oxalic acid

1-[3-(2-chloro-6-methylphenoxy)propyl]imidazole;oxalic acid (PubChem CID 2851153) has the molecular formula C15H17ClN2O5 and a molecular weight of 340.76 g/mol. Its IUPAC name is 1-[3-(2-chloro-6-methylphenoxy)propyl]imidazole;oxalic acid.

Molecular Properties

Compound Name1-[3-(2-chloro-6-methylphenoxy)propyl]imidazole;oxalic acid
PubChem CID2851153
Molecular FormulaC15H17ClN2O5
Molecular Weight340.76 g/mol
Exact Mass340.08
IUPAC Name1-[3-(2-chloro-6-methylphenoxy)propyl]imidazole;oxalic acid
SMILESCc1cccc(Cl)c1OCCCn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C13H15ClN2O.C2H2O4/c1-11-4-2-5-12(14)13(11)17-9-3-7-16-8-6-15-10-16;3-1(4)2(5)6/h2,4-6,8,10H,3,7,9H2,1H3;(H,3,4)(H,5,6)
InChIKeyXYPYXFVAIQPLCC-UHFFFAOYSA-N
XLogP2.47
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 52.47
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-[3-(2-chloro-6-methylphenoxy)propyl]imidazole;oxalic acid?
The IUPAC name of 1-[3-(2-chloro-6-methylphenoxy)propyl]imidazole;oxalic acid (CID 2851153) is 1-[3-(2-chloro-6-methylphenoxy)propyl]imidazole;oxalic acid.
What is the SMILES notation for 1-[3-(2-chloro-6-methylphenoxy)propyl]imidazole;oxalic acid?
The canonical SMILES for 1-[3-(2-chloro-6-methylphenoxy)propyl]imidazole;oxalic acid is Cc1cccc(Cl)c1OCCCn1ccnc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-(2-chloro-6-methylphenoxy)propyl]imidazole;oxalic acid?
The InChIKey is XYPYXFVAIQPLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O.C2H2O4/c1-11-4-2-5-12(14)13(11)17-9-3-7-16-8-6-15-10-16;3-1(4)2(5)6/h2,4-6,8,10H,3,7,9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[3-(2-chloro-6-methylphenoxy)propyl]imidazole;oxalic acid?
1-[3-(2-chloro-6-methylphenoxy)propyl]imidazole;oxalic acid has a molecular weight of 340.76 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-6-methylphenoxy)propyl]imidazole;oxalic acid is sourced from PubChem (CID 2851153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).