3-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]prop-2-enoic acid

C16H18N2O3 — CID 76941303

IUPAC3-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1ncn(CCOc2ccc(C=CC(=O)O)cc2)c1C
InChIInChI=1S/C16H18N2O3/c1-12-13(2)18(11-17-12)9-10-21-15-6-3-14(4-7-15)5-8-16(19)20/h3-8,11H,9-10H2,1-2H3,(H,19,20)
InChIKeyGSUBJHJYLAOBFX-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.68
Rot. Bonds6

About 3-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]prop-2-enoic acid

3-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 76941303) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]prop-2-enoic acid
PubChem CID76941303
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1ncn(CCOc2ccc(C=CC(=O)O)cc2)c1C
InChIInChI=1S/C16H18N2O3/c1-12-13(2)18(11-17-12)9-10-21-15-6-3-14(4-7-15)5-8-16(19)20/h3-8,11H,9-10H2,1-2H3,(H,19,20)
InChIKeyGSUBJHJYLAOBFX-UHFFFAOYSA-N
XLogP2.68
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]-4,5-dimethylimidazole
CID 115624859
3-[4-[2-(4-chloro-5-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 77042200
3-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 76944821
3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 78971549
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 18363070
3-[4-[2-(6-oxopyridazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 76950781
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
3-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]prop-2-enoic acid
CID 76909708
3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]prop-2-enoic acid (CID 76941303) is 3-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]prop-2-enoic acid is Cc1ncn(CCOc2ccc(C=CC(=O)O)cc2)c1C.
What is the InChIKey of 3-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is GSUBJHJYLAOBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12-13(2)18(11-17-12)9-10-21-15-6-3-14(4-7-15)5-8-16(19)20/h3-8,11H,9-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]prop-2-enoic acid?
3-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 286.33 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76941303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).