4-[3-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid

C13H16N2O2 — CID 117336301

IUPAC4-[3-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid
SMILESO=C(O)CCCc1cccc(N2C=NCC2)c1
InChIInChI=1S/C13H16N2O2/c16-13(17)6-2-4-11-3-1-5-12(9-11)15-8-7-14-10-15/h1,3,5,9-10H,2,4,6-8H2,(H,16,17)
InChIKeyKCAXZFQIFYEEPW-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.94
Rot. Bonds5

About 4-[3-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid

4-[3-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid (PubChem CID 117336301) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-[3-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid
PubChem CID117336301
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name4-[3-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid
SMILESO=C(O)CCCc1cccc(N2C=NCC2)c1
InChIInChI=1S/C13H16N2O2/c16-13(17)6-2-4-11-3-1-5-12(9-11)15-8-7-14-10-15/h1,3,5,9-10H,2,4,6-8H2,(H,16,17)
InChIKeyKCAXZFQIFYEEPW-UHFFFAOYSA-N
XLogP1.94
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid?
The IUPAC name of 4-[3-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid (CID 117336301) is 4-[3-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid.
What is the SMILES notation for 4-[3-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid?
The canonical SMILES for 4-[3-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid is O=C(O)CCCc1cccc(N2C=NCC2)c1.
What is the InChIKey of 4-[3-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid?
The InChIKey is KCAXZFQIFYEEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-13(17)6-2-4-11-3-1-5-12(9-11)15-8-7-14-10-15/h1,3,5,9-10H,2,4,6-8H2,(H,16,17).
What are the key properties of 4-[3-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid?
4-[3-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid has a molecular weight of 232.28 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,5-dihydroimidazol-1-yl)phenyl]butanoic acid is sourced from PubChem (CID 117336301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).