1-[4-(2-methoxyphenoxy)but-2-ynyl]imidazole;oxalic acid

C16H16N2O6 — CID 2961397

IUPAC1-[4-(2-methoxyphenoxy)but-2-ynyl]imidazole;oxalic acid
SMILESCOc1ccccc1OCC#CCn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C14H14N2O2.C2H2O4/c1-17-13-6-2-3-7-14(13)18-11-5-4-9-16-10-8-15-12-16;3-1(4)2(5)6/h2-3,6-8,10,12H,9,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyGAXYJANPBJVTHV-UHFFFAOYSA-N
MW332.31 g/mol
LogP1.13
Rot. Bonds4

About 1-[4-(2-methoxyphenoxy)but-2-ynyl]imidazole;oxalic acid

1-[4-(2-methoxyphenoxy)but-2-ynyl]imidazole;oxalic acid (PubChem CID 2961397) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenoxy)but-2-ynyl]imidazole;oxalic acid.

Molecular Properties

Compound Name1-[4-(2-methoxyphenoxy)but-2-ynyl]imidazole;oxalic acid
PubChem CID2961397
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name1-[4-(2-methoxyphenoxy)but-2-ynyl]imidazole;oxalic acid
SMILESCOc1ccccc1OCC#CCn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C14H14N2O2.C2H2O4/c1-17-13-6-2-3-7-14(13)18-11-5-4-9-16-10-8-15-12-16;3-1(4)2(5)6/h2-3,6-8,10,12H,9,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyGAXYJANPBJVTHV-UHFFFAOYSA-N
XLogP1.13
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenoxy)but-2-ynyl]imidazole;oxalic acid?
The IUPAC name of 1-[4-(2-methoxyphenoxy)but-2-ynyl]imidazole;oxalic acid (CID 2961397) is 1-[4-(2-methoxyphenoxy)but-2-ynyl]imidazole;oxalic acid.
What is the SMILES notation for 1-[4-(2-methoxyphenoxy)but-2-ynyl]imidazole;oxalic acid?
The canonical SMILES for 1-[4-(2-methoxyphenoxy)but-2-ynyl]imidazole;oxalic acid is COc1ccccc1OCC#CCn1ccnc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(2-methoxyphenoxy)but-2-ynyl]imidazole;oxalic acid?
The InChIKey is GAXYJANPBJVTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2.C2H2O4/c1-17-13-6-2-3-7-14(13)18-11-5-4-9-16-10-8-15-12-16;3-1(4)2(5)6/h2-3,6-8,10,12H,9,11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(2-methoxyphenoxy)but-2-ynyl]imidazole;oxalic acid?
1-[4-(2-methoxyphenoxy)but-2-ynyl]imidazole;oxalic acid has a molecular weight of 332.31 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyphenoxy)but-2-ynyl]imidazole;oxalic acid is sourced from PubChem (CID 2961397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).