1-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]imidazole;oxalic acid

C17H22N2O5 — CID 2923685

IUPAC1-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]imidazole;oxalic acid
SMILESCc1cc(OCCn2ccnc2)cc(C(C)C)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H20N2O.C2H2O4/c1-12(2)14-8-13(3)9-15(10-14)18-7-6-17-5-4-16-11-17;3-1(4)2(5)6/h4-5,8-12H,6-7H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyLDKWCHCUBFTUDG-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.55
Rot. Bonds5

About 1-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]imidazole;oxalic acid

1-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]imidazole;oxalic acid (PubChem CID 2923685) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]imidazole;oxalic acid.

Molecular Properties

Compound Name1-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]imidazole;oxalic acid
PubChem CID2923685
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name1-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]imidazole;oxalic acid
SMILESCc1cc(OCCn2ccnc2)cc(C(C)C)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H20N2O.C2H2O4/c1-12(2)14-8-13(3)9-15(10-14)18-7-6-17-5-4-16-11-17;3-1(4)2(5)6/h4-5,8-12H,6-7H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyLDKWCHCUBFTUDG-UHFFFAOYSA-N
XLogP2.55
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.55
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-(3-methyl-5-propan-2-ylphenoxy)ethyl]imidazole;oxalic acid?
The IUPAC name of 1-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]imidazole;oxalic acid (CID 2923685) is 1-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]imidazole;oxalic acid.
What is the SMILES notation for 1-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]imidazole;oxalic acid?
The canonical SMILES for 1-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]imidazole;oxalic acid is Cc1cc(OCCn2ccnc2)cc(C(C)C)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]imidazole;oxalic acid?
The InChIKey is LDKWCHCUBFTUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O.C2H2O4/c1-12(2)14-8-13(3)9-15(10-14)18-7-6-17-5-4-16-11-17;3-1(4)2(5)6/h4-5,8-12H,6-7H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]imidazole;oxalic acid?
1-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]imidazole;oxalic acid has a molecular weight of 334.37 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]imidazole;oxalic acid is sourced from PubChem (CID 2923685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).