3-[3-(3-propan-2-ylimidazol-4-yl)phenyl]propanoic acid

C15H18N2O2 — CID 115054892

IUPAC3-[3-(3-propan-2-ylimidazol-4-yl)phenyl]propanoic acid
SMILESCC(C)n1cncc1-c1cccc(CCC(=O)O)c1
InChIInChI=1S/C15H18N2O2/c1-11(2)17-10-16-9-14(17)13-5-3-4-12(8-13)6-7-15(18)19/h3-5,8-11H,6-7H2,1-2H3,(H,18,19)
InChIKeyHBUJGBXETYTTJL-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.15
Rot. Bonds5

About 3-[3-(3-propan-2-ylimidazol-4-yl)phenyl]propanoic acid

3-[3-(3-propan-2-ylimidazol-4-yl)phenyl]propanoic acid (PubChem CID 115054892) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[3-(3-propan-2-ylimidazol-4-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-propan-2-ylimidazol-4-yl)phenyl]propanoic acid
PubChem CID115054892
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-[3-(3-propan-2-ylimidazol-4-yl)phenyl]propanoic acid
SMILESCC(C)n1cncc1-c1cccc(CCC(=O)O)c1
InChIInChI=1S/C15H18N2O2/c1-11(2)17-10-16-9-14(17)13-5-3-4-12(8-13)6-7-15(18)19/h3-5,8-11H,6-7H2,1-2H3,(H,18,19)
InChIKeyHBUJGBXETYTTJL-UHFFFAOYSA-N
XLogP3.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-propan-2-ylimidazol-4-yl)phenyl]propanoic acid?
The IUPAC name of 3-[3-(3-propan-2-ylimidazol-4-yl)phenyl]propanoic acid (CID 115054892) is 3-[3-(3-propan-2-ylimidazol-4-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(3-propan-2-ylimidazol-4-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(3-propan-2-ylimidazol-4-yl)phenyl]propanoic acid is CC(C)n1cncc1-c1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-(3-propan-2-ylimidazol-4-yl)phenyl]propanoic acid?
The InChIKey is HBUJGBXETYTTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-11(2)17-10-16-9-14(17)13-5-3-4-12(8-13)6-7-15(18)19/h3-5,8-11H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-(3-propan-2-ylimidazol-4-yl)phenyl]propanoic acid?
3-[3-(3-propan-2-ylimidazol-4-yl)phenyl]propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-propan-2-ylimidazol-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 115054892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).