1-[4-(2,4-dimethylphenoxy)butyl]-2-methylimidazole;oxalic acid

C18H24N2O5 — CID 2936160

IUPAC1-[4-(2,4-dimethylphenoxy)butyl]-2-methylimidazole;oxalic acid
SMILESCc1ccc(OCCCCn2ccnc2C)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C16H22N2O.C2H2O4/c1-13-6-7-16(14(2)12-13)19-11-5-4-9-18-10-8-17-15(18)3;3-1(4)2(5)6/h6-8,10,12H,4-5,9,11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyMFZMQSDTBONBEM-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.82
Rot. Bonds6

About 1-[4-(2,4-dimethylphenoxy)butyl]-2-methylimidazole;oxalic acid

1-[4-(2,4-dimethylphenoxy)butyl]-2-methylimidazole;oxalic acid (PubChem CID 2936160) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-[4-(2,4-dimethylphenoxy)butyl]-2-methylimidazole;oxalic acid.

Molecular Properties

Compound Name1-[4-(2,4-dimethylphenoxy)butyl]-2-methylimidazole;oxalic acid
PubChem CID2936160
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name1-[4-(2,4-dimethylphenoxy)butyl]-2-methylimidazole;oxalic acid
SMILESCc1ccc(OCCCCn2ccnc2C)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C16H22N2O.C2H2O4/c1-13-6-7-16(14(2)12-13)19-11-5-4-9-18-10-8-17-15(18)3;3-1(4)2(5)6/h6-8,10,12H,4-5,9,11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyMFZMQSDTBONBEM-UHFFFAOYSA-N
XLogP2.82
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.82
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-(2,4-dimethylphenoxy)butyl]-2-methylimidazole;oxalic acid?
The IUPAC name of 1-[4-(2,4-dimethylphenoxy)butyl]-2-methylimidazole;oxalic acid (CID 2936160) is 1-[4-(2,4-dimethylphenoxy)butyl]-2-methylimidazole;oxalic acid.
What is the SMILES notation for 1-[4-(2,4-dimethylphenoxy)butyl]-2-methylimidazole;oxalic acid?
The canonical SMILES for 1-[4-(2,4-dimethylphenoxy)butyl]-2-methylimidazole;oxalic acid is Cc1ccc(OCCCCn2ccnc2C)c(C)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(2,4-dimethylphenoxy)butyl]-2-methylimidazole;oxalic acid?
The InChIKey is MFZMQSDTBONBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O.C2H2O4/c1-13-6-7-16(14(2)12-13)19-11-5-4-9-18-10-8-17-15(18)3;3-1(4)2(5)6/h6-8,10,12H,4-5,9,11H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(2,4-dimethylphenoxy)butyl]-2-methylimidazole;oxalic acid?
1-[4-(2,4-dimethylphenoxy)butyl]-2-methylimidazole;oxalic acid has a molecular weight of 348.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethylphenoxy)butyl]-2-methylimidazole;oxalic acid is sourced from PubChem (CID 2936160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).