3-(1-ethyl-2-phenylimidazol-4-yl)prop-2-enoic acid

C14H14N2O2 — CID 54345868

IUPAC3-(1-ethyl-2-phenylimidazol-4-yl)prop-2-enoic acid
SMILESCCn1cc(C=CC(=O)O)nc1-c1ccccc1
InChIInChI=1S/C14H14N2O2/c1-2-16-10-12(8-9-13(17)18)15-14(16)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,17,18)
InChIKeyUCGWPYWSYSQNGI-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.67
Rot. Bonds4

About 3-(1-ethyl-2-phenylimidazol-4-yl)prop-2-enoic acid

3-(1-ethyl-2-phenylimidazol-4-yl)prop-2-enoic acid (PubChem CID 54345868) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-(1-ethyl-2-phenylimidazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1-ethyl-2-phenylimidazol-4-yl)prop-2-enoic acid
PubChem CID54345868
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name3-(1-ethyl-2-phenylimidazol-4-yl)prop-2-enoic acid
SMILESCCn1cc(C=CC(=O)O)nc1-c1ccccc1
InChIInChI=1S/C14H14N2O2/c1-2-16-10-12(8-9-13(17)18)15-14(16)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,17,18)
InChIKeyUCGWPYWSYSQNGI-UHFFFAOYSA-N
XLogP2.67
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-ethyl-2-phenylimidazole
CID 30032980
4-[(4-formyl-2-phenylimidazol-1-yl)methyl]benzoic acid
CID 10590748
3-[6-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]prop-2-enoic acid
CID 67083970
(E)-3-[2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 80583194
(E)-3-(3-benzyl-5-chloro-2-phenylimidazol-4-yl)prop-2-enoic acid
CID 15099439
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
1-butyl-2-phenylimidazole-4-carboxylic acid
CID 142669495
1-ethyl-2-naphthalen-1-ylimidazole-4-carbaldehyde
CID 53422453
ethanol;3-phenylprop-2-enoic acid
CID 158830805
(Z)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enoic acid
CID 92860596
(E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 156700548
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-2-phenylimidazol-4-yl)prop-2-enoic acid?
The IUPAC name of 3-(1-ethyl-2-phenylimidazol-4-yl)prop-2-enoic acid (CID 54345868) is 3-(1-ethyl-2-phenylimidazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(1-ethyl-2-phenylimidazol-4-yl)prop-2-enoic acid?
The canonical SMILES for 3-(1-ethyl-2-phenylimidazol-4-yl)prop-2-enoic acid is CCn1cc(C=CC(=O)O)nc1-c1ccccc1.
What is the InChIKey of 3-(1-ethyl-2-phenylimidazol-4-yl)prop-2-enoic acid?
The InChIKey is UCGWPYWSYSQNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-2-16-10-12(8-9-13(17)18)15-14(16)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,17,18).
What are the key properties of 3-(1-ethyl-2-phenylimidazol-4-yl)prop-2-enoic acid?
3-(1-ethyl-2-phenylimidazol-4-yl)prop-2-enoic acid has a molecular weight of 242.28 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-2-phenylimidazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 54345868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).