3-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid

C15H18N2O3 — CID 117438341

IUPAC3-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid
SMILESCC(C)n1ccn(-c2cccc(CCC(=O)O)c2)c1=O
InChIInChI=1S/C15H18N2O3/c1-11(2)16-8-9-17(15(16)20)13-5-3-4-12(10-13)6-7-14(18)19/h3-5,8-11H,6-7H2,1-2H3,(H,18,19)
InChIKeyQDCYZGGMACNEOX-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.24
Rot. Bonds5

About 3-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid

3-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid (PubChem CID 117438341) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid
PubChem CID117438341
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid
SMILESCC(C)n1ccn(-c2cccc(CCC(=O)O)c2)c1=O
InChIInChI=1S/C15H18N2O3/c1-11(2)16-8-9-17(15(16)20)13-5-3-4-12(10-13)6-7-14(18)19/h3-5,8-11H,6-7H2,1-2H3,(H,18,19)
InChIKeyQDCYZGGMACNEOX-UHFFFAOYSA-N
XLogP2.24
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3-methyl-2-oxoimidazol-1-yl)phenyl]propanoic acid
CID 117367558
1-[3-(isocyanatomethyl)phenyl]-3-propan-2-ylimidazol-2-one
CID 117396351
1-(3-acetylphenyl)-3-propan-2-ylimidazol-2-one
CID 117362675
3-[3-(3-propan-2-yl-1,2,4-triazol-4-yl)phenyl]propanoic acid
CID 82514139
3-[3-(benzimidazol-1-yl)phenyl]propanoic acid
CID 82514384
3-[3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513031
3-[3-(3-propan-2-ylimidazol-4-yl)phenyl]propanoic acid
CID 115054892
3-(2-oxo-1-propan-2-yl-3-pyridinyl)propanoic acid
CID 82527096
1-[3-[1-(aminomethyl)cyclopropyl]phenyl]-3-propan-2-ylimidazol-2-one
CID 117431456
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82478484
4-[3-(2-oxo-3-propan-2-ylimidazolidin-1-yl)phenyl]butanoic acid
CID 117469221
4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid
CID 117469350

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid?
The IUPAC name of 3-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid (CID 117438341) is 3-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid is CC(C)n1ccn(-c2cccc(CCC(=O)O)c2)c1=O.
What is the InChIKey of 3-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid?
The InChIKey is QDCYZGGMACNEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-11(2)16-8-9-17(15(16)20)13-5-3-4-12(10-13)6-7-14(18)19/h3-5,8-11H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid?
3-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 117438341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).