1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]imidazole;oxalic acid

C18H24N2O5 — CID 2924025

IUPAC1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]imidazole;oxalic acid
SMILESCc1cc(C(C)(C)C)ccc1OCCn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C16H22N2O.C2H2O4/c1-13-11-14(16(2,3)4)5-6-15(13)19-10-9-18-8-7-17-12-18;3-1(4)2(5)6/h5-8,11-12H,9-10H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyNDMDTEZBZQAZBI-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.72
Rot. Bonds4

About 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]imidazole;oxalic acid

1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]imidazole;oxalic acid (PubChem CID 2924025) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]imidazole;oxalic acid.

Molecular Properties

Compound Name1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]imidazole;oxalic acid
PubChem CID2924025
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]imidazole;oxalic acid
SMILESCc1cc(C(C)(C)C)ccc1OCCn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C16H22N2O.C2H2O4/c1-13-11-14(16(2,3)4)5-6-15(13)19-10-9-18-8-7-17-12-18;3-1(4)2(5)6/h5-8,11-12H,9-10H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyNDMDTEZBZQAZBI-UHFFFAOYSA-N
XLogP2.72
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]imidazole;oxalic acid?
The IUPAC name of 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]imidazole;oxalic acid (CID 2924025) is 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]imidazole;oxalic acid.
What is the SMILES notation for 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]imidazole;oxalic acid?
The canonical SMILES for 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]imidazole;oxalic acid is Cc1cc(C(C)(C)C)ccc1OCCn1ccnc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]imidazole;oxalic acid?
The InChIKey is NDMDTEZBZQAZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O.C2H2O4/c1-13-11-14(16(2,3)4)5-6-15(13)19-10-9-18-8-7-17-12-18;3-1(4)2(5)6/h5-8,11-12H,9-10H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]imidazole;oxalic acid?
1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]imidazole;oxalic acid has a molecular weight of 348.40 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]imidazole;oxalic acid is sourced from PubChem (CID 2924025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).