3-[3-(1H-imidazol-5-yl)propoxy]phenol;oxalic acid

C14H16N2O6 — CID 21193622

IUPAC3-[3-(1H-imidazol-5-yl)propoxy]phenol;oxalic acid
SMILESO=C(O)C(=O)O.Oc1cccc(OCCCc2cnc[nH]2)c1
InChIInChI=1S/C12H14N2O2.C2H2O4/c15-11-4-1-5-12(7-11)16-6-2-3-10-8-13-9-14-10;3-1(4)2(5)6/h1,4-5,7-9,15H,2-3,6H2,(H,13,14);(H,3,4)(H,5,6)
InChIKeyLCZGFHNWYKOTOX-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.28
Rot. Bonds5

About 3-[3-(1H-imidazol-5-yl)propoxy]phenol;oxalic acid

3-[3-(1H-imidazol-5-yl)propoxy]phenol;oxalic acid (PubChem CID 21193622) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is 3-[3-(1H-imidazol-5-yl)propoxy]phenol;oxalic acid.

Molecular Properties

Compound Name3-[3-(1H-imidazol-5-yl)propoxy]phenol;oxalic acid
PubChem CID21193622
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name3-[3-(1H-imidazol-5-yl)propoxy]phenol;oxalic acid
SMILESO=C(O)C(=O)O.Oc1cccc(OCCCc2cnc[nH]2)c1
InChIInChI=1S/C12H14N2O2.C2H2O4/c15-11-4-1-5-12(7-11)16-6-2-3-10-8-13-9-14-10;3-1(4)2(5)6/h1,4-5,7-9,15H,2-3,6H2,(H,13,14);(H,3,4)(H,5,6)
InChIKeyLCZGFHNWYKOTOX-UHFFFAOYSA-N
XLogP1.28
TPSA132.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.28
H-Bond Donors ≤ 54
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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Related Compounds

bis[1-[3-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethylideneamino] oxalate
CID 173285706
1-[3-[2-(1H-imidazol-5-yl)ethoxy]phenyl]propan-1-one
CID 21193610
5-[3-[3-[(Z)-pent-2-en-3-yl]phenoxy]propyl]-1H-imidazole;2,2,2-trifluoroacetic acid
CID 21193554
5-[3-(3-pent-2-en-3-ylphenoxy)propyl]-1H-imidazole;2,2,2-trifluoroacetic acid
CID 69026615
1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-2-phenylethanone
CID 10567715
5-[3-(2-phenoxyphenoxy)propyl]-1H-imidazole
CID 67692655
2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride
CID 19766310
3-[[1-(1H-imidazol-5-ylmethyl)triazol-4-yl]methoxy]phenol
CID 166366605
4-hydroxy-4-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]butan-2-one
CID 69022253
[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanethiol
CID 87662551
[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 10828008
2-phenoxyethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61303057

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-imidazol-5-yl)propoxy]phenol;oxalic acid?
The IUPAC name of 3-[3-(1H-imidazol-5-yl)propoxy]phenol;oxalic acid (CID 21193622) is 3-[3-(1H-imidazol-5-yl)propoxy]phenol;oxalic acid.
What is the SMILES notation for 3-[3-(1H-imidazol-5-yl)propoxy]phenol;oxalic acid?
The canonical SMILES for 3-[3-(1H-imidazol-5-yl)propoxy]phenol;oxalic acid is O=C(O)C(=O)O.Oc1cccc(OCCCc2cnc[nH]2)c1.
What is the InChIKey of 3-[3-(1H-imidazol-5-yl)propoxy]phenol;oxalic acid?
The InChIKey is LCZGFHNWYKOTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2.C2H2O4/c15-11-4-1-5-12(7-11)16-6-2-3-10-8-13-9-14-10;3-1(4)2(5)6/h1,4-5,7-9,15H,2-3,6H2,(H,13,14);(H,3,4)(H,5,6).
What are the key properties of 3-[3-(1H-imidazol-5-yl)propoxy]phenol;oxalic acid?
3-[3-(1H-imidazol-5-yl)propoxy]phenol;oxalic acid has a molecular weight of 308.29 g/mol, XLogP of 1.28, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-imidazol-5-yl)propoxy]phenol;oxalic acid is sourced from PubChem (CID 21193622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).