1-[3-(3-ethylphenoxy)propyl]imidazole;oxalic acid

C16H20N2O5 — CID 2922791

IUPAC1-[3-(3-ethylphenoxy)propyl]imidazole;oxalic acid
SMILESCCc1cccc(OCCCn2ccnc2)c1.O=C(O)C(=O)O
InChIInChI=1S/C14H18N2O.C2H2O4/c1-2-13-5-3-6-14(11-13)17-10-4-8-16-9-7-15-12-16;3-1(4)2(5)6/h3,5-7,9,11-12H,2,4,8,10H2,1H3;(H,3,4)(H,5,6)
InChIKeyUFBMBKCZHAQWSY-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.07
Rot. Bonds6

About 1-[3-(3-ethylphenoxy)propyl]imidazole;oxalic acid

1-[3-(3-ethylphenoxy)propyl]imidazole;oxalic acid (PubChem CID 2922791) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-[3-(3-ethylphenoxy)propyl]imidazole;oxalic acid.

Molecular Properties

Compound Name1-[3-(3-ethylphenoxy)propyl]imidazole;oxalic acid
PubChem CID2922791
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name1-[3-(3-ethylphenoxy)propyl]imidazole;oxalic acid
SMILESCCc1cccc(OCCCn2ccnc2)c1.O=C(O)C(=O)O
InChIInChI=1S/C14H18N2O.C2H2O4/c1-2-13-5-3-6-14(11-13)17-10-4-8-16-9-7-15-12-16;3-1(4)2(5)6/h3,5-7,9,11-12H,2,4,8,10H2,1H3;(H,3,4)(H,5,6)
InChIKeyUFBMBKCZHAQWSY-UHFFFAOYSA-N
XLogP2.07
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.07
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-(3-ethylphenoxy)propyl]imidazole;oxalic acid?
The IUPAC name of 1-[3-(3-ethylphenoxy)propyl]imidazole;oxalic acid (CID 2922791) is 1-[3-(3-ethylphenoxy)propyl]imidazole;oxalic acid.
What is the SMILES notation for 1-[3-(3-ethylphenoxy)propyl]imidazole;oxalic acid?
The canonical SMILES for 1-[3-(3-ethylphenoxy)propyl]imidazole;oxalic acid is CCc1cccc(OCCCn2ccnc2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-(3-ethylphenoxy)propyl]imidazole;oxalic acid?
The InChIKey is UFBMBKCZHAQWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O.C2H2O4/c1-2-13-5-3-6-14(11-13)17-10-4-8-16-9-7-15-12-16;3-1(4)2(5)6/h3,5-7,9,11-12H,2,4,8,10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[3-(3-ethylphenoxy)propyl]imidazole;oxalic acid?
1-[3-(3-ethylphenoxy)propyl]imidazole;oxalic acid has a molecular weight of 320.35 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-ethylphenoxy)propyl]imidazole;oxalic acid is sourced from PubChem (CID 2922791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).